2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C30H31FN6O4 — CID 134611071

IUPAC2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCN(c3ccc(F)c(OCc4ccc(C#N)cc4)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H31FN6O4/c1-20-17-36(27-10-8-24(31)29(34-27)41-19-22-5-3-21(16-32)4-6-22)12-11-35(20)18-28-33-25-9-7-23(30(38)39)15-26(25)37(28)13-14-40-2/h3-10,15,20H,11-14,17-19H2,1-2H3,(H,38,39)/t20-/m0/s1
InChIKeyUBOFEEKFCBBZCC-FQEVSTJZSA-N
MW558.61 g/mol
LogP4.08
Rot. Bonds10

About 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 134611071) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID134611071
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Name2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCN(c3ccc(F)c(OCc4ccc(C#N)cc4)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C30H31FN6O4/c1-20-17-36(27-10-8-24(31)29(34-27)41-19-22-5-3-21(16-32)4-6-22)12-11-35(20)18-28-33-25-9-7-23(30(38)39)15-26(25)37(28)13-14-40-2/h3-10,15,20H,11-14,17-19H2,1-2H3,(H,38,39)/t20-/m0/s1
InChIKeyUBOFEEKFCBBZCC-FQEVSTJZSA-N
XLogP4.08
TPSA116.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 134611071) is 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCN(c3ccc(F)c(OCc4ccc(C#N)cc4)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is UBOFEEKFCBBZCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-20-17-36(27-10-8-24(31)29(34-27)41-19-22-5-3-21(16-32)4-6-22)12-11-35(20)18-28-33-25-9-7-23(30(38)39)15-26(25)37(28)13-14-40-2/h3-10,15,20H,11-14,17-19H2,1-2H3,(H,38,39)/t20-/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).