2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid

C29H25FN6O3 — CID 174352792

IUPAC2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(COc2cccc3c2nc2n3CCN(Cc3nc4c(F)cc(C(=O)O)cc4n3C)C2)c(C#N)c1
InChIInChI=1S/C29H25FN6O3/c1-17-6-7-18(20(10-17)13-31)16-39-24-5-3-4-22-28(24)33-26-15-35(8-9-36(22)26)14-25-32-27-21(30)11-19(29(37)38)12-23(27)34(25)2/h3-7,10-12H,8-9,14-16H2,1-2H3,(H,37,38)
InChIKeyRNXYTCOHLQDBCX-UHFFFAOYSA-N
MW524.56 g/mol
LogP4.54
Rot. Bonds6

About 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid

2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 174352792) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
PubChem CID174352792
Molecular FormulaC29H25FN6O3
Molecular Weight524.56 g/mol
Exact Mass524.20
IUPAC Name2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(COc2cccc3c2nc2n3CCN(Cc3nc4c(F)cc(C(=O)O)cc4n3C)C2)c(C#N)c1
InChIInChI=1S/C29H25FN6O3/c1-17-6-7-18(20(10-17)13-31)16-39-24-5-3-4-22-28(24)33-26-15-35(8-9-36(22)26)14-25-32-27-21(30)11-19(29(37)38)12-23(27)34(25)2/h3-7,10-12H,8-9,14-16H2,1-2H3,(H,37,38)
InChIKeyRNXYTCOHLQDBCX-UHFFFAOYSA-N
XLogP4.54
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid (CID 174352792) is 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid is Cc1ccc(COc2cccc3c2nc2n3CCN(Cc3nc4c(F)cc(C(=O)O)cc4n3C)C2)c(C#N)c1.
What is the InChIKey of 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is RNXYTCOHLQDBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c1-17-6-7-18(20(10-17)13-31)16-39-24-5-3-4-22-28(24)33-26-15-35(8-9-36(22)26)14-25-32-27-21(30)11-19(29(37)38)12-23(27)34(25)2/h3-7,10-12H,8-9,14-16H2,1-2H3,(H,37,38).
What are the key properties of 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid?
2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 524.56 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(2-cyano-4-methylphenyl)methoxy]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 174352792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).