N-[3-[(4aS,7aS)-2-Amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl]-5-fluoro-2-pyridinecarboxamide

C18H16F2N4O2SCAS 1262036-50-9390.41 g/mol

Open in Covalent MOL file
SNOHNONFFNH2
AmideAryl halideEtherSulfide

Properties

Molecular formula
C18H16F2N4O2S
Molar mass
390.41 g/mol
Exact mass
390.0962 Da
logP
2.52Crippen estimate
Polar surface area
89.6 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
3
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1262036-50-9
SMILES
C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N
InChIKey
NIDRNVHMMDAAIK-YPMLDQLKSA-N
InChI
InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.46 (dd, J = 1.8 Hz, J(H,F) = 8.8 Hz, 1H), 7.90 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.52 (ddd, J = 7.7, 1.8 Hz, J(H,F) = 8.8 Hz, 1H), 7.48 (m, J = 7.7, 1.6 Hz, J(H,F) = 5.5 Hz, 1H), 7.48 (m, J = 1.6 Hz, J(H,F) = 5.5 Hz, 1H), 7.40 (br s, 1H), 7.03 (dd, J = 7.7 Hz, J(H,F) = 8.8 Hz, 1H), 4.28 (s, 2H), 3.76 (d, J = 7.0 Hz, 2H), 2.84 (m, J = 7.0 Hz, 2H), 2.77 (m, J = 7.0 Hz, 1H), 1.20 (br s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.8, 162.3 (d, J(C,F) = 245.0 Hz), 162.0, 157.7 (d, J(C,F) = 245.0 Hz), 150.4 (d, J(C,F) = 3.2 Hz), 135.7 (d, J(C,F) = 21.0 Hz), 133.6 (d, J(C,F) = 3.2 Hz), 129.1 (d, J(C,F) = 21.0 Hz), 123.5 (d, J(C,F) = 8.0 Hz), 121.8 (d, J(C,F) = 21.0 Hz), 119.8 (d, J(C,F) = 8.0 Hz), 119.4 (d, J(C,F) = 8.0 Hz), 114.3 (d, J(C,F) = 21.0 Hz), 88.6 (d, J(C,F) = 5.0 Hz), 80.0, 72.0, 51.6, 24.9.
[M + H]+
[M + H]+ Calcd for C18H17F2N4O2S 391.1035
[M + Na]+
[M + Na]+ Calcd for C18H16F2N4NaO2S 413.0854
[M − H]−
[M − H]− Calcd for C18H15F2N4O2S 389.0889
Elemental analysis
Anal. Calcd for C18H16F2N4O2S: C, 55.38; H, 4.13; N, 14.35; S, 8.21.

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Names and synonyms

2 names
  • 2-Pyridinecarboxamide, N-[3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl]-5-fluoro-
  • LY 2886721

Work with N-[3-[(4aS,7aS)-2-Amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl]-5-fluoro-2-pyridinecarboxamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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