3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one

C27H26FN5O2 — CID 77444090

IUPAC3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2c(CC3CCN(C(=O)C4CC4)C3)n[nH]c2=O)c(F)cc1-c1ccc2cccnc2c1
InChIInChI=1S/C27H26FN5O2/c1-16-11-24(22(28)14-21(16)20-7-4-18-3-2-9-29-23(18)13-20)33-25(30-31-27(33)35)12-17-8-10-32(15-17)26(34)19-5-6-19/h2-4,7,9,11,13-14,17,19H,5-6,8,10,12,15H2,1H3,(H,31,35)
InChIKeyUVOLCQWLCNJSSX-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.02
Rot. Bonds5

About 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 77444090) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID77444090
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(-n2c(CC3CCN(C(=O)C4CC4)C3)n[nH]c2=O)c(F)cc1-c1ccc2cccnc2c1
InChIInChI=1S/C27H26FN5O2/c1-16-11-24(22(28)14-21(16)20-7-4-18-3-2-9-29-23(18)13-20)33-25(30-31-27(33)35)12-17-8-10-32(15-17)26(34)19-5-6-19/h2-4,7,9,11,13-14,17,19H,5-6,8,10,12,15H2,1H3,(H,31,35)
InChIKeyUVOLCQWLCNJSSX-UHFFFAOYSA-N
XLogP4.02
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
CID 67355645
tert-butyl (3S)-3-[[4-(2-fluoro-4-quinolin-7-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 67354906
4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 90280907
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-3-(2-fluoro-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 66800656
4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 90280764
4-[4-(1-benzofuran-5-yl)-5-chloro-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444220
4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 90280681
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444078
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275241
4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 123563689
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275254
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444213

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one (CID 77444090) is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one is Cc1cc(-n2c(CC3CCN(C(=O)C4CC4)C3)n[nH]c2=O)c(F)cc1-c1ccc2cccnc2c1.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is UVOLCQWLCNJSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-16-11-24(22(28)14-21(16)20-7-4-18-3-2-9-29-23(18)13-20)33-25(30-31-27(33)35)12-17-8-10-32(15-17)26(34)19-5-6-19/h2-4,7,9,11,13-14,17,19H,5-6,8,10,12,15H2,1H3,(H,31,35).
What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one?
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 471.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 77444090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).