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

C31H28FN7O4 — CID 134611022

IUPAC2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1ncco1
InChIInChI=1S/C31H28FN7O4/c1-20-16-38(27-3-2-4-29(36-27)43-19-23-6-5-21(15-33)13-24(23)32)11-10-37(20)17-28-35-25-8-7-22(31(40)41)14-26(25)39(28)18-30-34-9-12-42-30/h2-9,12-14,20H,10-11,16-19H2,1H3,(H,40,41)/t20-/m0/s1
InChIKeyYZCFDTHBGFWNIS-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-2-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-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 134611022) 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-2-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-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID134611022
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-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1ncco1
InChIInChI=1S/C31H28FN7O4/c1-20-16-38(27-3-2-4-29(36-27)43-19-23-6-5-21(15-33)13-24(23)32)11-10-37(20)17-28-35-25-8-7-22(31(40)41)14-26(25)39(28)18-30-34-9-12-42-30/h2-9,12-14,20H,10-11,16-19H2,1H3,(H,40,41)/t20-/m0/s1
InChIKeyYZCFDTHBGFWNIS-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

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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-2-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-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 134611022) is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-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-2-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-2-ylmethyl)benzimidazole-5-carboxylic acid is C[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1ncco1.
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-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is YZCFDTHBGFWNIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H28FN7O4/c1-20-16-38(27-3-2-4-29(36-27)43-19-23-6-5-21(15-33)13-24(23)32)11-10-37(20)17-28-35-25-8-7-22(31(40)41)14-26(25)39(28)18-30-34-9-12-42-30/h2-9,12-14,20H,10-11,16-19H2,1H3,(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-2-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-2-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-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).