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

C25H24FN5O2 — CID 67354055

IUPAC4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(=O)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cccnc4c3)cc2F)CCNC1
InChIInChI=1S/C25H24FN5O2/c1-2-22(32)25(9-11-27-15-25)14-23-29-30-24(33)31(23)21-8-7-17(12-19(21)26)18-6-5-16-4-3-10-28-20(16)13-18/h3-8,10,12-13,27H,2,9,11,14-15H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyYJPKMZURKOWWBJ-VWLOTQADSA-N
MW445.50 g/mol
LogP3.42
Rot. Bonds6

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

4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 67354055) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID67354055
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCC(=O)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cccnc4c3)cc2F)CCNC1
InChIInChI=1S/C25H24FN5O2/c1-2-22(32)25(9-11-27-15-25)14-23-29-30-24(33)31(23)21-8-7-17(12-19(21)26)18-6-5-16-4-3-10-28-20(16)13-18/h3-8,10,12-13,27H,2,9,11,14-15H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyYJPKMZURKOWWBJ-VWLOTQADSA-N
XLogP3.42
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 67354055) is 4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CCC(=O)[C@]1(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4cccnc4c3)cc2F)CCNC1.
What is the InChIKey of 4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YJPKMZURKOWWBJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-2-22(32)25(9-11-27-15-25)14-23-29-30-24(33)31(23)21-8-7-17(12-19(21)26)18-6-5-16-4-3-10-28-20(16)13-18/h3-8,10,12-13,27H,2,9,11,14-15H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of 4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 445.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-quinolin-7-ylphenyl)-3-[[(3S)-3-propanoylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67354055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).