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N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide

C25H22ClF2N5O2 — CID 155323665

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide
SMILESCC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3nc(-c4ccc(Cl)cc4)[nH]c3c2)c1
InChIInChI=1S/C25H22ClF2N5O2/c1-13(2)24(34)30-12-14-9-18(21(22(27)28)29-11-14)25(35)31-17-7-8-19-20(10-17)33-23(32-19)15-3-5-16(26)6-4-15/h3-11,13,22H,12H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyBDYLRLIMBMSNRQ-UHFFFAOYSA-N
MW497.93 g/mol
LogP5.74
Rot. Bonds7

About N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide

N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide (PubChem CID 155323665) has the molecular formula C25H22ClF2N5O2 and a molecular weight of 497.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide
PubChem CID155323665
Molecular FormulaC25H22ClF2N5O2
Molecular Weight497.93 g/mol
Exact Mass497.14
IUPAC NameN-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide
SMILESCC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3nc(-c4ccc(Cl)cc4)[nH]c3c2)c1
InChIInChI=1S/C25H22ClF2N5O2/c1-13(2)24(34)30-12-14-9-18(21(22(27)28)29-11-14)25(35)31-17-7-8-19-20(10-17)33-23(32-19)15-3-5-16(26)6-4-15/h3-11,13,22H,12H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyBDYLRLIMBMSNRQ-UHFFFAOYSA-N
XLogP5.74
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.93
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide (CID 155323665) is N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide is CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3nc(-c4ccc(Cl)cc4)[nH]c3c2)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide?
The InChIKey is BDYLRLIMBMSNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O2/c1-13(2)24(34)30-12-14-9-18(21(22(27)28)29-11-14)25(35)31-17-7-8-19-20(10-17)33-23(32-19)15-3-5-16(26)6-4-15/h3-11,13,22H,12H2,1-2H3,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide?
N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide has a molecular weight of 497.93 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 155323665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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