2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H31FN6O3 — CID 176905564

IUPAC2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(Cn2ccc3ccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)nc32)c(F)c1
InChIInChI=1S/C33H31FN6O3/c34-27-15-21(17-35)1-2-25(27)18-39-13-9-23-3-5-28(37-32(23)39)22-7-11-38(12-8-22)20-31-36-29-6-4-24(33(41)42)16-30(29)40(31)19-26-10-14-43-26/h1-6,9,13,15-16,22,26H,7-8,10-12,14,18-20H2,(H,41,42)/t26-/m0/s1
InChIKeyGYWJETCSBFGCRU-SANMLTNESA-N
MW578.65 g/mol
LogP5.31
Rot. Bonds8

About 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 176905564) has the molecular formula C33H31FN6O3 and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID176905564
Molecular FormulaC33H31FN6O3
Molecular Weight578.65 g/mol
Exact Mass578.24
IUPAC Name2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(Cn2ccc3ccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)nc32)c(F)c1
InChIInChI=1S/C33H31FN6O3/c34-27-15-21(17-35)1-2-25(27)18-39-13-9-23-3-5-28(37-32(23)39)22-7-11-38(12-8-22)20-31-36-29-6-4-24(33(41)42)16-30(29)40(31)19-26-10-14-43-26/h1-6,9,13,15-16,22,26H,7-8,10-12,14,18-20H2,(H,41,42)/t26-/m0/s1
InChIKeyGYWJETCSBFGCRU-SANMLTNESA-N
XLogP5.31
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
2-(9-Ethyl-9H-carbazol-3-yl)-6-fluoro-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202545
2-(9-Ethyl-9H-carbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202587
2-(9-Ethyl-9H-carbazol-3-yl)-1-(oxetan-2-ylmethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202594
US10208019, Example 10A-35
CID 134611026
US10208019, Example 5A-01
CID 134611046
US10208019, Example 10A-66
CID 134611055
US10208019, Example 10A-47
CID 134611059
US10208019, Example 10A-54
CID 134611211
US10208019, Example 10A-63
CID 139208577
WO2022109182, Example 22
CID 163370732

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 176905564) is 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(Cn2ccc3ccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)nc32)c(F)c1.
What is the InChIKey of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GYWJETCSBFGCRU-SANMLTNESA-N. The full InChI is InChI=1S/C33H31FN6O3/c34-27-15-21(17-35)1-2-25(27)18-39-13-9-23-3-5-28(37-32(23)39)22-7-11-38(12-8-22)20-31-36-29-6-4-24(33(41)42)16-30(29)40(31)19-26-10-14-43-26/h1-6,9,13,15-16,22,26H,7-8,10-12,14,18-20H2,(H,41,42)/t26-/m0/s1.
What are the key properties of 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 578.65 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(4-cyano-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 176905564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).