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

C32H31ClFN5O3 — CID 155090532

IUPAC2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H31ClFN5O3/c33-24-4-1-23(26(34)16-24)17-38-13-9-21-2-5-27(36-31(21)38)20-7-11-37(12-8-20)19-30-35-28-6-3-22(32(40)41)15-29(28)39(30)18-25-10-14-42-25/h1-6,9,13,15-16,20,25H,7-8,10-12,14,17-19H2,(H,40,41)/t25-/m0/s1
InChIKeyGWRMIJTXNPICMZ-VWLOTQADSA-N
MW588.08 g/mol
LogP6.09
Rot. Bonds8

About 2-[[4-[1-[(4-chloro-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-chloro-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 155090532) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is 2-[[4-[1-[(4-chloro-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-chloro-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 CID155090532
Molecular FormulaC32H31ClFN5O3
Molecular Weight588.08 g/mol
Exact Mass587.21
IUPAC Name2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H31ClFN5O3/c33-24-4-1-23(26(34)16-24)17-38-13-9-21-2-5-27(36-31(21)38)20-7-11-37(12-8-20)19-30-35-28-6-3-22(32(40)41)15-29(28)39(30)18-25-10-14-42-25/h1-6,9,13,15-16,20,25H,7-8,10-12,14,17-19H2,(H,40,41)/t25-/m0/s1
InChIKeyGWRMIJTXNPICMZ-VWLOTQADSA-N
XLogP6.09
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[1-[(4-chloro-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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(4-chloro-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-chloro-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 155090532) is 2-[[4-[1-[(4-chloro-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-chloro-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-chloro-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 O=C(O)c1ccc2nc(CN3CCC(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[1-[(4-chloro-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 GWRMIJTXNPICMZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c33-24-4-1-23(26(34)16-24)17-38-13-9-21-2-5-27(36-31(21)38)20-7-11-37(12-8-20)19-30-35-28-6-3-22(32(40)41)15-29(28)39(30)18-25-10-14-42-25/h1-6,9,13,15-16,20,25H,7-8,10-12,14,17-19H2,(H,40,41)/t25-/m0/s1.
What are the key properties of 2-[[4-[1-[(4-chloro-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-chloro-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 588.08 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(4-chloro-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 155090532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).