[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone

C29H20FN5O — CID 155533644

IUPAC[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cn1
InChIInChI=1S/C29H20FN5O/c1-19-11-12-21(17-31-19)29(36)35-26-10-6-5-9-25(26)32-28(35)24-18-34(23-7-3-2-4-8-23)33-27(24)20-13-15-22(30)16-14-20/h2-18H,1H3
InChIKeyJHEKCMNDZXOLGB-UHFFFAOYSA-N
MW473.51 g/mol
LogP6.09
Rot. Bonds4

About [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone

[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 155533644) has the molecular formula C29H20FN5O and a molecular weight of 473.51 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID155533644
Molecular FormulaC29H20FN5O
Molecular Weight473.51 g/mol
Exact Mass473.17
IUPAC Name[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cn1
InChIInChI=1S/C29H20FN5O/c1-19-11-12-21(17-31-19)29(36)35-26-10-6-5-9-25(26)32-28(35)24-18-34(23-7-3-2-4-8-23)33-27(24)20-13-15-22(30)16-14-20/h2-18H,1H3
InChIKeyJHEKCMNDZXOLGB-UHFFFAOYSA-N
XLogP6.09
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
7-(2-(1H-Imidazol-1-yl)-5-methylimidazo(1,5-b)pyridazin-7-yl)-1-phenyl-1-heptanone
CID 189892
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
CID 23646206
6-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyridine-3-carboxamide
CID 9978508
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
Clk1/2-IN-2
CID 59175616
5-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 69936421
FTase Inhibitor III
CID 156595851
3-Cyclohexyl-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10027595
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-phenyl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10322057
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024300

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 155533644) is [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cn1.
What is the InChIKey of [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is JHEKCMNDZXOLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN5O/c1-19-11-12-21(17-31-19)29(36)35-26-10-6-5-9-25(26)32-28(35)24-18-34(23-7-3-2-4-8-23)33-27(24)20-13-15-22(30)16-14-20/h2-18H,1H3.
What are the key properties of [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone?
[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 473.51 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 155533644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).