3-chloro-5-[1-[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

C24H17Cl2F2N9O — CID 165172143

About 3-chloro-5-[1-[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

3-chloro-5-[1-[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 165172143) has the molecular formula C24H17Cl2F2N9O and a molecular weight of 556.36 g/mol. Its IUPAC name is 3-chloro-5-[1-[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: 3-chloro-5-[1-[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: 165172143
• Molecular Formula: C24H17Cl2F2N9O
• Molecular Weight: 556.36 g/mol
• Exact Mass: 555.09
• IUPAC Name: 3-chloro-5-[1-[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: Nc1nc(F)c(-c2cnn(C3CCCc4cc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]([O-])c43)c2)cc1Cl
• InChI: InChI=1S/C24H17Cl2F2N9O/c25-16-4-5-18(36-11-30-33-34-36)20(21(16)27)13-6-12-2-1-3-19(22(12)37(38)10-13)35-9-14(8-31-35)15-7-17(26)24(29)32-23(15)28/h4-11,19H,1-3H2,(H2,29,32)
• InChIKey: WMZAMZJEJLZTGD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 127.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.36
LogP ≤ 5	4.31
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 3-chloro-5-[1-[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 3-chloro-5-[1-[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 165172143) is 3-chloro-5-[1-[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 3-chloro-5-[1-[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 3-chloro-5-[1-[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 Nc1nc(F)c(-c2cnn(C3CCCc4cc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]([O-])c43)c2)cc1Cl.

What is the InChIKey of 3-chloro-5-[1-[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 WMZAMZJEJLZTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F2N9O/c25-16-4-5-18(36-11-30-33-34-36)20(21(16)27)13-6-12-2-1-3-19(22(12)37(38)10-13)35-9-14(8-31-35)15-7-17(26)24(29)32-23(15)28/h4-11,19H,1-3H2,(H2,29,32).

What are the key properties of 3-chloro-5-[1-[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?

3-chloro-5-[1-[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 556.36 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[1-[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 165172143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).