3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride

C23H21ClF2N6O2 — CID 130228571

About 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride

3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride (PubChem CID 130228571) has the molecular formula C23H21ClF2N6O2 and a molecular weight of 486.91 g/mol. Its IUPAC name is 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride
• PubChem CID: 130228571
• Molecular Formula: C23H21ClF2N6O2
• Molecular Weight: 486.91 g/mol
• Exact Mass: 486.14
• IUPAC Name: 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride
• SMILES: Cl.N[C@H]1CCCN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)c(F)cc5[nH]c4=O)nn3)cc2)C1
• InChI: InChI=1S/C23H20F2N6O2.ClH/c24-18-9-14-8-17(22(32)27-20(14)10-19(18)25)21-12-31(29-28-21)16-5-3-13(4-6-16)23(33)30-7-1-2-15(26)11-30;/h3-6,8-10,12,15H,1-2,7,11,26H2,(H,27,32);1H/t15-;/m0./s1
• InChIKey: JYRPCJBEXWXWSU-RSAXXLAASA-N
• XLogP: 3.04
• TPSA: 109.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.91
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride?

The IUPAC name of 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride (CID 130228571) is 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride.

What is the SMILES notation for 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride?

The canonical SMILES for 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride is Cl.N[C@H]1CCCN(C(=O)c2ccc(-n3cc(-c4cc5cc(F)c(F)cc5[nH]c4=O)nn3)cc2)C1.

What is the InChIKey of 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride?

The InChIKey is JYRPCJBEXWXWSU-RSAXXLAASA-N. The full InChI is InChI=1S/C23H20F2N6O2.ClH/c24-18-9-14-8-17(22(32)27-20(14)10-19(18)25)21-12-31(29-28-21)16-5-3-13(4-6-16)23(33)30-7-1-2-15(26)11-30;/h3-6,8-10,12,15H,1-2,7,11,26H2,(H,27,32);1H/t15-;/m0./s1.

What are the key properties of 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride?

3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride has a molecular weight of 486.91 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 130228571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).