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

C32H31FN8O3 — CID 139208560

IUPAC2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1cncn1C
InChIInChI=1S/C32H31FN8O3/c1-21-16-40(29-4-3-5-31(37-29)44-19-24-7-6-22(14-34)12-26(24)33)11-10-39(21)18-30-36-27-9-8-23(32(42)43)13-28(27)41(30)17-25-15-35-20-38(25)2/h3-9,12-13,15,20-21H,10-11,16-19H2,1-2H3,(H,42,43)/t21-/m0/s1
InChIKeyCNODQZZKYGRRAS-NRFANRHFSA-N
MW594.65 g/mol
LogP4.21
Rot. Bonds9

About 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methylimidazol-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-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 139208560) has the molecular formula C32H31FN8O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methylimidazol-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-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID139208560
Molecular FormulaC32H31FN8O3
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC Name2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1cncn1C
InChIInChI=1S/C32H31FN8O3/c1-21-16-40(29-4-3-5-31(37-29)44-19-24-7-6-22(14-34)12-26(24)33)11-10-39(21)18-30-36-27-9-8-23(32(42)43)13-28(27)41(30)17-25-15-35-20-38(25)2/h3-9,12-13,15,20-21H,10-11,16-19H2,1-2H3,(H,42,43)/t21-/m0/s1
InChIKeyCNODQZZKYGRRAS-NRFANRHFSA-N
XLogP4.21
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.21
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-[(3-methylimidazol-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-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 139208560) is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methylimidazol-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-methylimidazol-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-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is C[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1Cc1cncn1C.
What is the InChIKey of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is CNODQZZKYGRRAS-NRFANRHFSA-N. The full InChI is InChI=1S/C32H31FN8O3/c1-21-16-40(29-4-3-5-31(37-29)44-19-24-7-6-22(14-34)12-26(24)33)11-10-39(21)18-30-36-27-9-8-23(32(42)43)13-28(27)41(30)17-25-15-35-20-38(25)2/h3-9,12-13,15,20-21H,10-11,16-19H2,1-2H3,(H,42,43)/t21-/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-methylimidazol-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-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 594.65 g/mol, XLogP of 4.21, 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-[(3-methylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).