2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide

C27H23F2N5O2 — CID 118519264

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide
SMILESCCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)n1
InChIInChI=1S/C27H23F2N5O2/c1-3-34-15-14-24(32-34)31-25(35)17-12-13-22-23(16-17)33(2)26(30-22)27(36,18-8-4-6-10-20(18)28)19-9-5-7-11-21(19)29/h4-16,36H,3H2,1-2H3,(H,31,32,35)
InChIKeyVAGWBLWOGLXCEI-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.60
Rot. Bonds6

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide (PubChem CID 118519264) has the molecular formula C27H23F2N5O2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide
PubChem CID118519264
Molecular FormulaC27H23F2N5O2
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide
SMILESCCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)n1
InChIInChI=1S/C27H23F2N5O2/c1-3-34-15-14-24(32-34)31-25(35)17-12-13-22-23(16-17)33(2)26(30-22)27(36,18-8-4-6-10-20(18)28)19-9-5-7-11-21(19)29/h4-16,36H,3H2,1-2H3,(H,31,32,35)
InChIKeyVAGWBLWOGLXCEI-UHFFFAOYSA-N
XLogP4.60
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 91933887
(S)-2-(1-Ethyl-3-methyl-1H-pyrazole-5-carboxamido)-1-(2-hydroxy-2-phenylethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 138976714
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylbenzimidazol-5-yl)acetamide
CID 141634203
4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76853159
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609281
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609298
4-[1-[3-(dimethylamino)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463556
4-[1-(3-imidazol-1-ylpropyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463557
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
4-(8-amino-3-(4-hydroxy-1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76901228
4-[8-amino-3-(1-ethyl-4-hydroxy-6,7-dihydro-5H-indazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901229
4-[8-amino-3-[(4R)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901601

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide (CID 118519264) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide is CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)n1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is VAGWBLWOGLXCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2/c1-3-34-15-14-24(32-34)31-25(35)17-12-13-22-23(16-17)33(2)26(30-22)27(36,18-8-4-6-10-20(18)28)19-9-5-7-11-21(19)29/h4-16,36H,3H2,1-2H3,(H,31,32,35).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-3-yl)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 118519264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).