2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide

C27H23F2N5O3 — CID 126726432

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide
SMILESCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)cn1
InChIInChI=1S/C27H23F2N5O3/c1-33-16-18(15-30-33)31-25(36)17-10-11-23-24(14-17)34(12-13-35)26(32-23)27(37,19-6-2-4-8-21(19)28)20-7-3-5-9-22(20)29/h2-11,14-16,35,37H,12-13H2,1H3,(H,31,36)
InChIKeyWLNUWIVRIWWYRQ-UHFFFAOYSA-N
MW503.51 g/mol
LogP3.58
Rot. Bonds7

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide (PubChem CID 126726432) has the molecular formula C27H23F2N5O3 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide
PubChem CID126726432
Molecular FormulaC27H23F2N5O3
Molecular Weight503.51 g/mol
Exact Mass503.18
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide
SMILESCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)cn1
InChIInChI=1S/C27H23F2N5O3/c1-33-16-18(15-30-33)31-25(36)17-10-11-23-24(14-17)34(12-13-35)26(32-23)27(37,19-6-2-4-8-21(19)28)20-7-3-5-9-22(20)29/h2-11,14-16,35,37H,12-13H2,1H3,(H,31,36)
InChIKeyWLNUWIVRIWWYRQ-UHFFFAOYSA-N
XLogP3.58
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
(S)-2-(1-Ethyl-3-methyl-1H-pyrazole-5-carboxamido)-1-(2-hydroxy-2-phenylethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 138976714
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-(hydroxymethyl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609214
2-fluoro-N-[3-(1-hydroxyethyl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609215
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
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
N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562382
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

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide (CID 126726432) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide is Cn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)cn1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide?
The InChIKey is WLNUWIVRIWWYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3/c1-33-16-18(15-30-33)31-25(36)17-10-11-23-24(14-17)34(12-13-35)26(32-23)27(37,19-6-2-4-8-21(19)28)20-7-3-5-9-22(20)29/h2-11,14-16,35,37H,12-13H2,1H3,(H,31,36).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-(2-hydroxyethyl)-N-(1-methylpyrazol-4-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126726432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).