2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H28FN7O4 — CID 152545310

IUPAC2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C29H28FN7O4/c30-23-13-19(15-31)1-2-21(23)18-41-29-32-7-5-26(34-29)36-10-8-35(9-11-36)17-27-33-24-4-3-20(28(38)39)14-25(24)37(27)16-22-6-12-40-22/h1-5,7,13-14,22H,6,8-12,16-18H2,(H,38,39)/t22-/m0/s1
InChIKeyYMJAVARPOCYRPX-QFIPXVFZSA-N
MW557.59 g/mol
LogP3.23
Rot. Bonds9

About 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 152545310) has the molecular formula C29H28FN7O4 and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID152545310
Molecular FormulaC29H28FN7O4
Molecular Weight557.59 g/mol
Exact Mass557.22
IUPAC Name2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C29H28FN7O4/c30-23-13-19(15-31)1-2-21(23)18-41-29-32-7-5-26(34-29)36-10-8-35(9-11-36)17-27-33-24-4-3-20(28(38)39)14-25(24)37(27)16-22-6-12-40-22/h1-5,7,13-14,22H,6,8-12,16-18H2,(H,38,39)/t22-/m0/s1
InChIKeyYMJAVARPOCYRPX-QFIPXVFZSA-N
XLogP3.23
TPSA129.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-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-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 152545310) is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is YMJAVARPOCYRPX-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28FN7O4/c30-23-13-19(15-31)1-2-21(23)18-41-29-32-7-5-26(34-29)36-10-8-35(9-11-36)17-27-33-24-4-3-20(28(38)39)14-25(24)37(27)16-22-6-12-40-22/h1-5,7,13-14,22H,6,8-12,16-18H2,(H,38,39)/t22-/m0/s1.
What are the key properties of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 557.59 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 152545310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).