2-[[4-[6-[(4-Cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazole-6-carboxylic acid

C₃₁H₃₀FN₅O₄CAS 2230198-02-2555.61 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether Nitrile Tertiary amine

Properties

Molecular formula: C₃₁H₃₀FN₅O₄
Molar mass: 555.61 g/mol
Exact mass: 555.2282 Da
logP: 4.89Crippen estimate
Polar surface area: 113.5 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 9
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

2230198-02-2

SMILES

N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1

InChIKey

HYBAKUMPISVZQP-DEOSSOPVSA-N

InChI

InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

1H-Benzimidazole-6-carboxylic acid, 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]-
PF-06882961
PF 06882961
Danuglipron

Work with 2-[[4-[6-[(4-Cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazole-6-carboxylic acid

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

PubChem CAS Common Chemistry NIST WebBook