Nvp-bgt226

C₃₂H₂₉F₃N₆O₆CAS 1245537-68-1650.62 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Carboxylic acid Ether Secondary amine Tertiary amine

Properties

Molecular formula: C₃₂H₂₉F₃N₆O₆
Molar mass: 650.62 g/mol
Exact mass: 650.2101 Da
logP: 4.09Crippen estimate
Polar surface area: 151.8 Å²
H-bond donors / acceptors: 3 / 8
Rotatable bonds: 6
Double bonds: ZE/Z, in SMILES order

Identifiers

CAS number

1245537-68-1

SMILES

CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CCNCC5)C(F)(F)F)C6=CN=C(C=C6)OC.C(=C\C(=O)O)\C(=O)O

InChIKey

YUXMAKUNSXIEKN-BTJKTKAUSA-N

InChI

InChI=1S/C28H25F3N6O2.C4H4O4/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;5-3(6)1-2-4(7)8/h3-8,13-16,32H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

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Names and synonyms

1 names

Bgt226

Work with Nvp-bgt226

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

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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