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

C32H33FN6O4 — CID 139208671

IUPAC2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1CC1CCCO1
InChIInChI=1S/C32H33FN6O4/c1-21-17-38(29-5-2-6-31(36-29)43-20-24-8-7-22(16-34)14-26(24)33)12-11-37(21)19-30-35-27-10-9-23(32(40)41)15-28(27)39(30)18-25-4-3-13-42-25/h2,5-10,14-15,21,25H,3-4,11-13,17-20H2,1H3,(H,40,41)/t21-,25?/m0/s1
InChIKeyXDDRIFCSPGYKPN-BWDMCYIDSA-N
MW584.65 g/mol
LogP4.61
Rot. Bonds9

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

2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208671) has the molecular formula C32H33FN6O4 and a molecular weight of 584.65 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(oxolan-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-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID139208671
Molecular FormulaC32H33FN6O4
Molecular Weight584.65 g/mol
Exact Mass584.25
IUPAC Name2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1CC1CCCO1
InChIInChI=1S/C32H33FN6O4/c1-21-17-38(29-5-2-6-31(36-29)43-20-24-8-7-22(16-34)14-26(24)33)12-11-37(21)19-30-35-27-10-9-23(32(40)41)15-28(27)39(30)18-25-4-3-13-42-25/h2,5-10,14-15,21,25H,3-4,11-13,17-20H2,1H3,(H,40,41)/t21-,25?/m0/s1
InChIKeyXDDRIFCSPGYKPN-BWDMCYIDSA-N
XLogP4.61
TPSA116.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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-(oxolan-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-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 139208671) is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(oxolan-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-(oxolan-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-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is C[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1CC1CCCO1.
What is the InChIKey of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is XDDRIFCSPGYKPN-BWDMCYIDSA-N. The full InChI is InChI=1S/C32H33FN6O4/c1-21-17-38(29-5-2-6-31(36-29)43-20-24-8-7-22(16-34)14-26(24)33)12-11-37(21)19-30-35-27-10-9-23(32(40)41)15-28(27)39(30)18-25-4-3-13-42-25/h2,5-10,14-15,21,25H,3-4,11-13,17-20H2,1H3,(H,40,41)/t21-,25?/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-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 584.65 g/mol, XLogP of 4.61, 9 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-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).