3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one

C25H23FN6O2 — CID 67355645

IUPAC3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4nccnc4c3)cc2F)C1
InChIInChI=1S/C25H23FN6O2/c26-19-12-17(18-3-5-20-21(13-18)28-9-8-27-20)4-6-22(19)32-23(29-30-25(32)34)11-15-7-10-31(14-15)24(33)16-1-2-16/h3-6,8-9,12-13,15-16H,1-2,7,10-11,14H2,(H,30,34)
InChIKeyKLVBDWIBJCRCTQ-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.11
Rot. Bonds5

About 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 67355645) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID67355645
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4nccnc4c3)cc2F)C1
InChIInChI=1S/C25H23FN6O2/c26-19-12-17(18-3-5-20-21(13-18)28-9-8-27-20)4-6-22(19)32-23(29-30-25(32)34)11-15-7-10-31(14-15)24(33)16-1-2-16/h3-6,8-9,12-13,15-16H,1-2,7,10-11,14H2,(H,30,34)
InChIKeyKLVBDWIBJCRCTQ-UHFFFAOYSA-N
XLogP3.11
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[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-(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-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 77444090
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
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-(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-(1,3-benzothiazol-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376996
(3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71087781
4-[4-(1-benzofuran-5-yl)-2-hydroxyphenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444216

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one (CID 67355645) is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4nccnc4c3)cc2F)C1.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is KLVBDWIBJCRCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c26-19-12-17(18-3-5-20-21(13-18)28-9-8-27-20)4-6-22(19)32-23(29-30-25(32)34)11-15-7-10-31(14-15)24(33)16-1-2-16/h3-6,8-9,12-13,15-16H,1-2,7,10-11,14H2,(H,30,34).
What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one?
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 458.50 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67355645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).