4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one

C25H23F2N5O2 — CID 90280764

IUPAC4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc(F)cnc4c3)cc2F)C1
InChIInChI=1S/C25H23F2N5O2/c1-2-24(33)31-8-7-15(14-31)9-23-29-30-25(34)32(23)22-6-5-16(11-20(22)27)17-3-4-18-10-19(26)13-28-21(18)12-17/h3-6,10-13,15H,2,7-9,14H2,1H3,(H,30,34)
InChIKeyJDRGBYFICUCGKR-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.86
Rot. Bonds5

About 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one

4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 90280764) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID90280764
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc(F)cnc4c3)cc2F)C1
InChIInChI=1S/C25H23F2N5O2/c1-2-24(33)31-8-7-15(14-31)9-23-29-30-25(34)32(23)22-6-5-16(11-20(22)27)17-3-4-18-10-19(26)13-28-21(18)12-17/h3-6,10-13,15H,2,7-9,14H2,1H3,(H,30,34)
InChIKeyJDRGBYFICUCGKR-UHFFFAOYSA-N
XLogP3.86
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one (CID 90280764) is 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one is CCC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cc(F)cnc4c3)cc2F)C1.
What is the InChIKey of 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is JDRGBYFICUCGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-2-24(33)31-8-7-15(14-31)9-23-29-30-25(34)32(23)22-6-5-16(11-20(22)27)17-3-4-18-10-19(26)13-28-21(18)12-17/h3-6,10-13,15H,2,7-9,14H2,1H3,(H,30,34).
What are the key properties of 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one?
4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 463.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 90280764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).