2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid

C31H28FN7O4 — CID 139208553

IUPAC2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1cnco1
InChIInChI=1S/C31H28FN7O4/c1-20-15-38(28-3-2-4-30(36-28)42-18-23-6-5-21(13-33)11-25(23)32)10-9-37(20)17-29-35-26-8-7-22(31(40)41)12-27(26)39(29)16-24-14-34-19-43-24/h2-8,11-12,14,19-20H,9-10,15-18H2,1H3,(H,40,41)/t20-/m0/s1
InChIKeyHJHXYMNSLTWVAZ-FQEVSTJZSA-N
MW581.61 g/mol
LogP4.47
Rot. Bonds9

About 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid

2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208553) has the molecular formula C31H28FN7O4 and a molecular weight of 581.61 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID139208553
Molecular FormulaC31H28FN7O4
Molecular Weight581.61 g/mol
Exact Mass581.22
IUPAC Name2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1cnco1
InChIInChI=1S/C31H28FN7O4/c1-20-15-38(28-3-2-4-30(36-28)42-18-23-6-5-21(13-33)11-25(23)32)10-9-37(20)17-29-35-26-8-7-22(31(40)41)12-27(26)39(29)16-24-14-34-19-43-24/h2-8,11-12,14,19-20H,9-10,15-18H2,1H3,(H,40,41)/t20-/m0/s1
InChIKeyHJHXYMNSLTWVAZ-FQEVSTJZSA-N
XLogP4.47
TPSA133.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 139208553) is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is C[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1cnco1.
What is the InChIKey of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is HJHXYMNSLTWVAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H28FN7O4/c1-20-15-38(28-3-2-4-30(36-28)42-18-23-6-5-21(13-33)11-25(23)32)10-9-37(20)17-29-35-26-8-7-22(31(40)41)12-27(26)39(29)16-24-14-34-19-43-24/h2-8,11-12,14,19-20H,9-10,15-18H2,1H3,(H,40,41)/t20-/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 581.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).