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

C31H30FN9O3 — CID 139208558

IUPAC2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1cnnn1C
InChIInChI=1S/C31H30FN9O3/c1-20-16-40(28-4-3-5-30(36-28)44-19-23-7-6-21(14-33)12-25(23)32)11-10-39(20)18-29-35-26-9-8-22(31(42)43)13-27(26)41(29)17-24-15-34-37-38(24)2/h3-9,12-13,15,20H,10-11,16-19H2,1-2H3,(H,42,43)/t20-/m0/s1
InChIKeyFGPJCAXLCVJZJR-FQEVSTJZSA-N
MW595.64 g/mol
LogP3.61
Rot. Bonds9

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

2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208558) has the molecular formula C31H30FN9O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID139208558
Molecular FormulaC31H30FN9O3
Molecular Weight595.64 g/mol
Exact Mass595.25
IUPAC Name2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1cnnn1C
InChIInChI=1S/C31H30FN9O3/c1-20-16-40(28-4-3-5-30(36-28)44-19-23-7-6-21(14-33)12-25(23)32)11-10-39(20)18-29-35-26-9-8-22(31(42)43)13-27(26)41(29)17-24-15-34-37-38(24)2/h3-9,12-13,15,20H,10-11,16-19H2,1-2H3,(H,42,43)/t20-/m0/s1
InChIKeyFGPJCAXLCVJZJR-FQEVSTJZSA-N
XLogP3.61
TPSA138.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]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-[(3-methyltriazol-4-yl)methyl]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-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208558) is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]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-[(3-methyltriazol-4-yl)methyl]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-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid is C[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1cnnn1C.
What is the InChIKey of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is FGPJCAXLCVJZJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H30FN9O3/c1-20-16-40(28-4-3-5-30(36-28)44-19-23-7-6-21(14-33)12-25(23)32)11-10-39(20)18-29-35-26-9-8-22(31(42)43)13-27(26)41(29)17-24-15-34-37-38(24)2/h3-9,12-13,15,20H,10-11,16-19H2,1-2H3,(H,42,43)/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-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 595.64 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(3-methyltriazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).