4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one

C29H32FN5O3 — CID 56941645

IUPAC4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
SMILESO=C(Cn1nc(-c2ccc(-c3ccc(F)cc3)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O)N1CCCC1
InChIInChI=1S/C29H32FN5O3/c30-25-11-9-22(10-12-25)21-3-5-23(6-4-21)27-31-35(19-26(36)32-14-1-2-15-32)29(38)34(27)18-20-13-16-33(17-20)28(37)24-7-8-24/h3-6,9-12,20,24H,1-2,7-8,13-19H2/t20-/m1/s1
InChIKeyLQDPICQFWCRUSG-HXUWFJFHSA-N
MW517.61 g/mol
LogP3.40
Rot. Bonds7

About 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one

4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one (PubChem CID 56941645) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
PubChem CID56941645
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
SMILESO=C(Cn1nc(-c2ccc(-c3ccc(F)cc3)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O)N1CCCC1
InChIInChI=1S/C29H32FN5O3/c30-25-11-9-22(10-12-25)21-3-5-23(6-4-21)27-31-35(19-26(36)32-14-1-2-15-32)29(38)34(27)18-20-13-16-33(17-20)28(37)24-7-8-24/h3-6,9-12,20,24H,1-2,7-8,13-19H2/t20-/m1/s1
InChIKeyLQDPICQFWCRUSG-HXUWFJFHSA-N
XLogP3.40
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 86689386
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
cyclopropyl-[3-[[2-[4-(4-fluorophenyl)-2-methylphenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66804039
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579862
cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579861
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
cyclopropyl-[3-[[3-[4-(4-hydroxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 137152153
cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944098
3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 66806768
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 95797494

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one (CID 56941645) is 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one is O=C(Cn1nc(-c2ccc(-c3ccc(F)cc3)cc2)n(C[C@@H]2CCN(C(=O)C3CC3)C2)c1=O)N1CCCC1.
What is the InChIKey of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one?
The InChIKey is LQDPICQFWCRUSG-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32FN5O3/c30-25-11-9-22(10-12-25)21-3-5-23(6-4-21)27-31-35(19-26(36)32-14-1-2-15-32)29(38)34(27)18-20-13-16-33(17-20)28(37)24-7-8-24/h3-6,9-12,20,24H,1-2,7-8,13-19H2/t20-/m1/s1.
What are the key properties of 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one?
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one has a molecular weight of 517.61 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 56941645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).