3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride

C22H20ClFN6O2 — CID 137423203

About 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride

3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride (PubChem CID 137423203) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride
• PubChem CID: 137423203
• Molecular Formula: C22H20ClFN6O2
• Molecular Weight: 454.89 g/mol
• Exact Mass: 454.13
• IUPAC Name: 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride
• SMILES: Cl.N[C@@H]1CCN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)ccc5[nH]c4=O)nn3)cc2)C1
• InChI: InChI=1S/C22H19FN6O2.ClH/c23-15-3-6-19-14(9-15)10-18(21(30)25-19)20-12-29(27-26-20)17-4-1-13(2-5-17)22(31)28-8-7-16(24)11-28;/h1-6,9-10,12,16H,7-8,11,24H2,(H,25,30);1H/t16-;/m1./s1
• InChIKey: STTWUOJJMPIALG-PKLMIRHRSA-N
• XLogP: 2.51
• TPSA: 109.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.89
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride?

The IUPAC name of 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride (CID 137423203) is 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride.

What is the SMILES notation for 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride?

The canonical SMILES for 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride is Cl.N[C@@H]1CCN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)ccc5[nH]c4=O)nn3)cc2)C1.

What is the InChIKey of 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride?

The InChIKey is STTWUOJJMPIALG-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H19FN6O2.ClH/c23-15-3-6-19-14(9-15)10-18(21(30)25-19)20-12-29(27-26-20)17-4-1-13(2-5-17)22(31)28-8-7-16(24)11-28;/h1-6,9-10,12,16H,7-8,11,24H2,(H,25,30);1H/t16-;/m1./s1.

What are the key properties of 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride?

3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride has a molecular weight of 454.89 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6-fluoro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 137423203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).