5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine

C25H18ClF3N11+ — CID 167423053

About 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine

5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine (PubChem CID 167423053) has the molecular formula C25H18ClF3N11+ and a molecular weight of 564.94 g/mol. Its IUPAC name is 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine
• PubChem CID: 167423053
• Molecular Formula: C25H18ClF3N11+
• Molecular Weight: 564.94 g/mol
• Exact Mass: 564.14
• IUPAC Name: 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine
• SMILES: Nc1ccc(-c2cnn([C@H](Cn3cc(F)cn3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)c(F)n1
• InChI: InChI=1S/C25H17ClF3N11/c26-18-3-5-20(40-13-32-36-37-40)23(24(18)28)14-1-4-19(31-7-14)21(12-38-11-16(27)9-33-38)39-10-15(8-34-39)17-2-6-22(30)35-25(17)29/h1-11,13,21H,12H2,(H2,30,35)/p+1/t21-/m1/s1
• InChIKey: QWAMSLUXOREEOV-OAQYLSRUSA-O
• XLogP: 3.54
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.94
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine?

The IUPAC name of 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine (CID 167423053) is 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine.

What is the SMILES notation for 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine?

The canonical SMILES for 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine is Nc1ccc(-c2cnn([C@H](Cn3cc(F)cn3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)c(F)n1.

What is the InChIKey of 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine?

The InChIKey is QWAMSLUXOREEOV-OAQYLSRUSA-O. The full InChI is InChI=1S/C25H17ClF3N11/c26-18-3-5-20(40-13-32-36-37-40)23(24(18)28)14-1-4-19(31-7-14)21(12-38-11-16(27)9-33-38)39-10-15(8-34-39)17-2-6-22(30)35-25(17)29/h1-11,13,21H,12H2,(H2,30,35)/p+1/t21-/m1/s1.

What are the key properties of 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine?

5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine has a molecular weight of 564.94 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 167423053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).