2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid

C36H33FN6O4 — CID 163370828

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5c(-c6ccccn6)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C36H33FN6O4/c37-29-16-23(19-38)7-8-25(29)22-47-34-6-3-5-30(40-34)24-9-13-42(14-10-24)21-33-41-35-28(31-4-1-2-12-39-31)17-26(36(44)45)18-32(35)43(33)20-27-11-15-46-27/h1-8,12,16-18,24,27H,9-11,13-15,20-22H2,(H,44,45)/t27-/m0/s1
InChIKeyLBSVVAIHOPQLJG-MHZLTWQESA-N
MW632.70 g/mol
LogP5.95
Rot. Bonds10

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 163370828) has the molecular formula C36H33FN6O4 and a molecular weight of 632.70 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid
PubChem CID163370828
Molecular FormulaC36H33FN6O4
Molecular Weight632.70 g/mol
Exact Mass632.25
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5c(-c6ccccn6)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C36H33FN6O4/c37-29-16-23(19-38)7-8-25(29)22-47-34-6-3-5-30(40-34)24-9-13-42(14-10-24)21-33-41-35-28(31-4-1-2-12-39-31)17-26(36(44)45)18-32(35)43(33)20-27-11-15-46-27/h1-8,12,16-18,24,27H,9-11,13-15,20-22H2,(H,44,45)/t27-/m0/s1
InChIKeyLBSVVAIHOPQLJG-MHZLTWQESA-N
XLogP5.95
TPSA126.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid (CID 163370828) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5c(-c6ccccn6)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is LBSVVAIHOPQLJG-MHZLTWQESA-N. The full InChI is InChI=1S/C36H33FN6O4/c37-29-16-23(19-38)7-8-25(29)22-47-34-6-3-5-30(40-34)24-9-13-42(14-10-24)21-33-41-35-28(31-4-1-2-12-39-31)17-26(36(44)45)18-32(35)43(33)20-27-11-15-46-27/h1-8,12,16-18,24,27H,9-11,13-15,20-22H2,(H,44,45)/t27-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 632.70 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-7-pyridin-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 163370828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).