4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C26H23ClFN5O2 — CID 90280907

IUPAC4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc(Cl)cnc4c3)cc2F)C1
InChIInChI=1S/C26H23ClFN5O2/c27-20-10-19-4-3-18(12-22(19)29-13-20)17-5-6-23(21(28)11-17)33-24(30-31-26(33)35)9-15-7-8-32(14-15)25(34)16-1-2-16/h3-6,10-13,15-16H,1-2,7-9,14H2,(H,31,35)/t15-/m0/s1
InChIKeyBDKRBJFLABLHJH-HNNXBMFYSA-N
MW491.95 g/mol
LogP4.37
Rot. Bonds5

About 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 90280907) has the molecular formula C26H23ClFN5O2 and a molecular weight of 491.95 g/mol. Its IUPAC name is 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID90280907
Molecular FormulaC26H23ClFN5O2
Molecular Weight491.95 g/mol
Exact Mass491.15
IUPAC Name4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc(Cl)cnc4c3)cc2F)C1
InChIInChI=1S/C26H23ClFN5O2/c27-20-10-19-4-3-18(12-22(19)29-13-20)17-5-6-23(21(28)11-17)33-24(30-31-26(33)35)9-15-7-8-32(14-15)25(34)16-1-2-16/h3-6,10-13,15-16H,1-2,7-9,14H2,(H,31,35)/t15-/m0/s1
InChIKeyBDKRBJFLABLHJH-HNNXBMFYSA-N
XLogP4.37
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-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

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-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
CID 67355645
4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 90280764
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
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
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
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275254
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)-2-hydroxyphenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444216
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc(Cl)cnc4c3)cc2F)C1.
What is the InChIKey of 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BDKRBJFLABLHJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23ClFN5O2/c27-20-10-19-4-3-18(12-22(19)29-13-20)17-5-6-23(21(28)11-17)33-24(30-31-26(33)35)9-15-7-8-32(14-15)25(34)16-1-2-16/h3-6,10-13,15-16H,1-2,7-9,14H2,(H,31,35)/t15-/m0/s1.
What are the key properties of 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 491.95 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 90280907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).