2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

C22H21F2N5O — CID 56561065

IUPAC2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(CCNC(=O)c3ccc4nc(C(F)F)[nH]c4c3)cc2)n1
InChIInChI=1S/C22H21F2N5O/c1-13-11-14(2)29(28-13)17-6-3-15(4-7-17)9-10-25-22(30)16-5-8-18-19(12-16)27-21(26-18)20(23)24/h3-8,11-12,20H,9-10H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyYKTGHTKDTMCOOG-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.28
Rot. Bonds6

About 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide

2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 56561065) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID56561065
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(CCNC(=O)c3ccc4nc(C(F)F)[nH]c4c3)cc2)n1
InChIInChI=1S/C22H21F2N5O/c1-13-11-14(2)29(28-13)17-6-3-15(4-7-17)9-10-25-22(30)16-5-8-18-19(12-16)27-21(26-18)20(23)24/h3-8,11-12,20H,9-10H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyYKTGHTKDTMCOOG-UHFFFAOYSA-N
XLogP4.28
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,5-dichlorophenyl)ethyl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
CID 56539158
3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 167851863
4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412823
N-[2-(4-fluorophenyl)ethyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 110692472
4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
CID 154862991
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 78806694
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55723880
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55707373
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 46476246
N-(3-aminobutyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119499461
N-(3-aminopropyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119408817
4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 9112873

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide (CID 56561065) is 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide is Cc1cc(C)n(-c2ccc(CCNC(=O)c3ccc4nc(C(F)F)[nH]c4c3)cc2)n1.
What is the InChIKey of 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is YKTGHTKDTMCOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-13-11-14(2)29(28-13)17-6-3-15(4-7-17)9-10-25-22(30)16-5-8-18-19(12-16)27-21(26-18)20(23)24/h3-8,11-12,20H,9-10H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide?
2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56561065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).