5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine

C24H18ClF2N9O — CID 170439599

About 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine

5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine (PubChem CID 170439599) has the molecular formula C24H18ClF2N9O and a molecular weight of 521.92 g/mol. Its IUPAC name is 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine
• PubChem CID: 170439599
• Molecular Formula: C24H18ClF2N9O
• Molecular Weight: 521.92 g/mol
• Exact Mass: 521.13
• IUPAC Name: 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine
• SMILES: Nc1ccc(-c2cnn([C@H]3CCCc4cc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]([O-])c43)c2)c(F)n1
• InChI: InChI=1S/C24H18ClF2N9O/c25-17-5-6-18(35-12-29-32-33-35)21(22(17)26)14-8-13-2-1-3-19(23(13)36(37)11-14)34-10-15(9-30-34)16-4-7-20(28)31-24(16)27/h4-12,19H,1-3H2,(H2,28,31)/t19-/m0/s1
• InChIKey: UEWJDWHJKQWCJG-IBGZPJMESA-N
• XLogP: 3.66
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.92
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine?

The IUPAC name of 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine (CID 170439599) is 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine.

What is the SMILES notation for 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine?

The canonical SMILES for 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine is Nc1ccc(-c2cnn([C@H]3CCCc4cc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]([O-])c43)c2)c(F)n1.

What is the InChIKey of 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine?

The InChIKey is UEWJDWHJKQWCJG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18ClF2N9O/c25-17-5-6-18(35-12-29-32-33-35)21(22(17)26)14-8-13-2-1-3-19(23(13)36(37)11-14)34-10-15(9-30-34)16-4-7-20(28)31-24(16)27/h4-12,19H,1-3H2,(H2,28,31)/t19-/m0/s1.

What are the key properties of 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine?

5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine has a molecular weight of 521.92 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(8S)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]pyrazol-4-yl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 170439599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).