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

C31H30ClFN6O3 — CID 150639965

IUPAC2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H30ClFN6O3/c32-23-4-1-22(25(33)16-23)17-38-9-7-20-3-6-28(35-30(20)38)37-12-10-36(11-13-37)19-29-34-26-5-2-21(31(40)41)15-27(26)39(29)18-24-8-14-42-24/h1-7,9,15-16,24H,8,10-14,17-19H2,(H,40,41)/t24-/m0/s1
InChIKeyIZRRPNYSZZRUPH-DEOSSOPVSA-N
MW589.07 g/mol
LogP5.04
Rot. Bonds8

About 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-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]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 150639965) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-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]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID150639965
Molecular FormulaC31H30ClFN6O3
Molecular Weight589.07 g/mol
Exact Mass588.21
IUPAC Name2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4ccc5ccn(Cc6ccc(Cl)cc6F)c5n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C31H30ClFN6O3/c32-23-4-1-22(25(33)16-23)17-38-9-7-20-3-6-28(35-30(20)38)37-12-10-36(11-13-37)19-29-34-26-5-2-21(31(40)41)15-27(26)39(29)18-24-8-14-42-24/h1-7,9,15-16,24H,8,10-14,17-19H2,(H,40,41)/t24-/m0/s1
InChIKeyIZRRPNYSZZRUPH-DEOSSOPVSA-N
XLogP5.04
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-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]piperazin-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]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 150639965) is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-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]piperazin-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]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(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]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is IZRRPNYSZZRUPH-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c32-23-4-1-22(25(33)16-23)17-38-9-7-20-3-6-28(35-30(20)38)37-12-10-36(11-13-37)19-29-34-26-5-2-21(31(40)41)15-27(26)39(29)18-24-8-14-42-24/h1-7,9,15-16,24H,8,10-14,17-19H2,(H,40,41)/t24-/m0/s1.
What are the key properties of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-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]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.04, 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-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150639965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).