3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide

C26H29FN6O3 — CID 42432065

IUPAC3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)N[C@H](C)c2c(C)nn(C)c2C)c2c(c1)ncn2Cc1ccc(F)cc1
InChIInChI=1S/C26H29FN6O3/c1-15(24-16(2)31-32(4)17(24)3)29-26(35)21-10-20(30-23(34)13-36-5)11-22-25(21)33(14-28-22)12-18-6-8-19(27)9-7-18/h6-11,14-15H,12-13H2,1-5H3,(H,29,35)(H,30,34)/t15-/m1/s1
InChIKeyZFLNDODGCSYMHE-OAHLLOKOSA-N
MW492.56 g/mol
LogP3.65
Rot. Bonds8

About 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide

3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide (PubChem CID 42432065) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide
PubChem CID42432065
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cc(C(=O)N[C@H](C)c2c(C)nn(C)c2C)c2c(c1)ncn2Cc1ccc(F)cc1
InChIInChI=1S/C26H29FN6O3/c1-15(24-16(2)31-32(4)17(24)3)29-26(35)21-10-20(30-23(34)13-36-5)11-22-25(21)33(14-28-22)12-18-6-8-19(27)9-7-18/h6-11,14-15H,12-13H2,1-5H3,(H,29,35)(H,30,34)/t15-/m1/s1
InChIKeyZFLNDODGCSYMHE-OAHLLOKOSA-N
XLogP3.65
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide (CID 42432065) is 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide is COCC(=O)Nc1cc(C(=O)N[C@H](C)c2c(C)nn(C)c2C)c2c(c1)ncn2Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide?
The InChIKey is ZFLNDODGCSYMHE-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-15(24-16(2)31-32(4)17(24)3)29-26(35)21-10-20(30-23(34)13-36-5)11-22-25(21)33(14-28-22)12-18-6-8-19(27)9-7-18/h6-11,14-15H,12-13H2,1-5H3,(H,29,35)(H,30,34)/t15-/m1/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide?
3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[(2-methoxyacetyl)amino]-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 42432065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).