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

C27H23ClF2N11O+ — CID 167421366

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

5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[5-(methoxymethyl)pyrazol-1-yl]ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine (PubChem CID 167421366) has the molecular formula C27H23ClF2N11O+ and a molecular weight of 591.01 g/mol. Its IUPAC name is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[5-(methoxymethyl)pyrazol-1-yl]ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[5-(methoxymethyl)pyrazol-1-yl]ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine
• PubChem CID: 167421366
• Molecular Formula: C27H23ClF2N11O+
• Molecular Weight: 591.01 g/mol
• Exact Mass: 590.17
• IUPAC Name: 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[5-(methoxymethyl)pyrazol-1-yl]ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine
• SMILES: COCc1ccnn1CC(c1ccc(-c2c(-[n+]3cnn[nH]3)ccc(Cl)c2F)cn1)n1cc(-c2ccc(N)nc2F)cn1
• InChI: InChI=1S/C27H22ClF2N11O/c1-42-14-18-8-9-34-39(18)13-23(40-12-17(11-35-40)19-3-7-24(31)36-27(19)30)21-5-2-16(10-32-21)25-22(41-15-33-37-38-41)6-4-20(28)26(25)29/h2-12,15,23H,13-14H2,1H3,(H2,31,36)/p+1
• InChIKey: BJIMJXYRZNWGSL-UHFFFAOYSA-O
• XLogP: 3.55
• TPSA: 142.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.01
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[5-(methoxymethyl)pyrazol-1-yl]ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine (CID 167421366) is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[5-(methoxymethyl)pyrazol-1-yl]ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine.

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

The canonical SMILES for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[5-(methoxymethyl)pyrazol-1-yl]ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine is COCc1ccnn1CC(c1ccc(-c2c(-[n+]3cnn[nH]3)ccc(Cl)c2F)cn1)n1cc(-c2ccc(N)nc2F)cn1.

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

The InChIKey is BJIMJXYRZNWGSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22ClF2N11O/c1-42-14-18-8-9-34-39(18)13-23(40-12-17(11-35-40)19-3-7-24(31)36-27(19)30)21-5-2-16(10-32-21)25-22(41-15-33-37-38-41)6-4-20(28)26(25)29/h2-12,15,23H,13-14H2,1H3,(H2,31,36)/p+1.

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

5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[5-(methoxymethyl)pyrazol-1-yl]ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine has a molecular weight of 591.01 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-[5-(methoxymethyl)pyrazol-1-yl]ethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 167421366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).