3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

C25H26FN5O — CID 118685294

IUPAC3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C25H26FN5O/c1-17-10-19(15-31(17)25(32)9-4-18-2-6-22(26)7-3-18)14-30-16-27-23-11-20(5-8-24(23)30)21-12-28-29-13-21/h2-3,5-8,11-13,16-17,19H,4,9-10,14-15H2,1H3,(H,28,29)/t17-,19-/m1/s1
InChIKeyGRSJRTGANOYJGS-IEBWSBKVSA-N
MW431.52 g/mol
LogP4.44
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118685294) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID118685294
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C25H26FN5O/c1-17-10-19(15-31(17)25(32)9-4-18-2-6-22(26)7-3-18)14-30-16-27-23-11-20(5-8-24(23)30)21-12-28-29-13-21/h2-3,5-8,11-13,16-17,19H,4,9-10,14-15H2,1H3,(H,28,29)/t17-,19-/m1/s1
InChIKeyGRSJRTGANOYJGS-IEBWSBKVSA-N
XLogP4.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;cyclohexyl-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;2,2-dimethyl-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one;1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 157083586
[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 118682966
1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354805
1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354823
3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 130295579
1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118676722
2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118682900
1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
CID 118674389
3-(2-fluorophenyl)-1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118683542
3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118682677
(4-fluorophenyl)-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682755
(4-fluorophenyl)-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118681779

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 118685294) is 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is C[C@@H]1C[C@H](Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is GRSJRTGANOYJGS-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-17-10-19(15-31(17)25(32)9-4-18-2-6-22(26)7-3-18)14-30-16-27-23-11-20(5-8-24(23)30)21-12-28-29-13-21/h2-3,5-8,11-13,16-17,19H,4,9-10,14-15H2,1H3,(H,28,29)/t17-,19-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 431.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118685294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).