2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one

C30H29FN6O2 — CID 166041565

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESO=C(Cc1ccncc1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H29FN6O2/c31-23-8-5-20(6-9-23)7-10-24-28(35-37(29(24)39)30-33-25-3-1-2-4-26(25)34-30)22-13-17-36(18-14-22)27(38)19-21-11-15-32-16-12-21/h1-6,8-9,11-12,15-16,22,35H,7,10,13-14,17-19H2,(H,33,34)
InChIKeyUWJNJJFIEDYTBL-UHFFFAOYSA-N
MW524.60 g/mol
LogP4.31
Rot. Bonds7

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one (PubChem CID 166041565) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one
PubChem CID166041565
Molecular FormulaC30H29FN6O2
Molecular Weight524.60 g/mol
Exact Mass524.23
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one
SMILESO=C(Cc1ccncc1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H29FN6O2/c31-23-8-5-20(6-9-23)7-10-24-28(35-37(29(24)39)30-33-25-3-1-2-4-26(25)34-30)22-13-17-36(18-14-22)27(38)19-21-11-15-32-16-12-21/h1-6,8-9,11-12,15-16,22,35H,7,10,13-14,17-19H2,(H,33,34)
InChIKeyUWJNJJFIEDYTBL-UHFFFAOYSA-N
XLogP4.31
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
6-fluoro-3-[5-(pyridine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-quinolin-2-one
CID 135980540
6-fluoro-3-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-quinolin-2-one
CID 135980573
1-[(1-Benzoylpiperidin-4-Yl)methyl]-N-(Pyridin-3-Yl)-1h-Benzimidazole-5-Carboxamide
CID 72771099
2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 164619328
4-Fluoro-N-[3-(1-phenethyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 10873909
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4-(pyridin-3-yl)phenyl)methanone
CID 44565634
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4-(pyridin-2-yl)phenyl)methanone
CID 44565635
[4-(1H-Benzimidazol-2-yl)piperidin-1-yl][4-(pyrimidin-2-yl)phenyl]methanone
CID 44565636
[4-(1H-benzimidazol-2-yl)piperidin-1-yl](5-phenylpyridin-2-yl)methanone
CID 44565827
2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53318284
2-(2,4-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53319648

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one (CID 166041565) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one is O=C(Cc1ccncc1)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one?
The InChIKey is UWJNJJFIEDYTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2/c31-23-8-5-20(6-9-23)7-10-24-28(35-37(29(24)39)30-33-25-3-1-2-4-26(25)34-30)22-13-17-36(18-14-22)27(38)19-21-11-15-32-16-12-21/h1-6,8-9,11-12,15-16,22,35H,7,10,13-14,17-19H2,(H,33,34).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one has a molecular weight of 524.60 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 166041565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).