2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide

C27H23ClF2N10O3 — CID 167421842

About 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide

2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide (PubChem CID 167421842) has the molecular formula C27H23ClF2N10O3 and a molecular weight of 609.00 g/mol. Its IUPAC name is 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide
• PubChem CID: 167421842
• Molecular Formula: C27H23ClF2N10O3
• Molecular Weight: 609.00 g/mol
• Exact Mass: 608.16
• IUPAC Name: 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide
• SMILES: COc1cc(C(CC2CC2C(N)=O)n2cc(-c3ccc(N)nc3F)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C27H23ClF2N10O3/c1-43-22-8-21(40(42)11-17(22)24-19(39-12-33-36-37-39)4-3-18(28)25(24)29)20(7-13-6-16(13)27(32)41)38-10-14(9-34-38)15-2-5-23(31)35-26(15)30/h2-5,8-13,16,20H,6-7H2,1H3,(H2,31,35)(H2,32,41)
• InChIKey: SYSDZZJXNOKBBL-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 179.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.00
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide?

The IUPAC name of 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide (CID 167421842) is 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide is COc1cc(C(CC2CC2C(N)=O)n2cc(-c3ccc(N)nc3F)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F.

What is the InChIKey of 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide?

The InChIKey is SYSDZZJXNOKBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N10O3/c1-43-22-8-21(40(42)11-17(22)24-19(39-12-33-36-37-39)4-3-18(28)25(24)29)20(7-13-6-16(13)27(32)41)38-10-14(9-34-38)15-2-5-23(31)35-26(15)30/h2-5,8-13,16,20H,6-7H2,1H3,(H2,31,35)(H2,32,41).

What are the key properties of 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide?

2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 609.00 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(6-amino-2-fluoro-3-pyridinyl)pyrazol-1-yl]-2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167421842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).