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

C30H31FN6O — CID 155925451

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(CC2CCN(Cc3cccnc3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H31FN6O/c31-24-10-7-21(8-11-24)9-12-25-28(18-22-13-16-36(17-14-22)20-23-4-3-15-32-19-23)35-37(29(25)38)30-33-26-5-1-2-6-27(26)34-30/h1-8,10-11,15,19,22,35H,9,12-14,16-18,20H2,(H,33,34)
InChIKeyLJYOCALYQDEZTA-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.82
Rot. Bonds8

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

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one (PubChem CID 155925451) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
PubChem CID155925451
Molecular FormulaC30H31FN6O
Molecular Weight510.62 g/mol
Exact Mass510.25
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(CC2CCN(Cc3cccnc3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H31FN6O/c31-24-10-7-21(8-11-24)9-12-25-28(18-22-13-16-36(17-14-22)20-23-4-3-15-32-19-23)35-37(29(25)38)30-33-26-5-1-2-6-27(26)34-30/h1-8,10-11,15,19,22,35H,9,12-14,16-18,20H2,(H,33,34)
InChIKeyLJYOCALYQDEZTA-UHFFFAOYSA-N
XLogP4.82
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-quinolin-2-one
CID 135980573
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
1-(1H-benzimidazol-2-yl)-4-benzyl-3-methyl-1H-pyrazol-5-ol
CID 1948735
4-Fluoro-N-[3-(1-phenethyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 10873909
Kdm4-IN-3
CID 25097317
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(2-phenylpyrimidin-5-yl)methanone
CID 44565605
(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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one (CID 155925451) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(CC2CCN(Cc3cccnc3)CC2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
The InChIKey is LJYOCALYQDEZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c31-24-10-7-21(8-11-24)9-12-25-28(18-22-13-16-36(17-14-22)20-23-4-3-15-32-19-23)35-37(29(25)38)30-33-26-5-1-2-6-27(26)34-30/h1-8,10-11,15,19,22,35H,9,12-14,16-18,20H2,(H,33,34).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one has a molecular weight of 510.62 g/mol, XLogP of 4.82, 8 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-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 155925451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).