N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide

C28H24ClF2N9O3 — CID 167422956

About N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide

N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide (PubChem CID 167422956) has the molecular formula C28H24ClF2N9O3 and a molecular weight of 608.01 g/mol. Its IUPAC name is N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide
• PubChem CID: 167422956
• Molecular Formula: C28H24ClF2N9O3
• Molecular Weight: 608.01 g/mol
• Exact Mass: 607.17
• IUPAC Name: N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide
• SMILES: COc1cc(C(CC2CC2)n2cc(-c3ccc(NC(C)=O)nc3F)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C28H24ClF2N9O3/c1-15(41)34-25-8-5-18(28(31)35-25)17-11-33-38(12-17)22(9-16-3-4-16)23-10-24(43-2)19(13-40(23)42)26-21(39-14-32-36-37-39)7-6-20(29)27(26)30/h5-8,10-14,16,22H,3-4,9H2,1-2H3,(H,34,35,41)
• InChIKey: FTBJOPZUCVOCNW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 139.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide?

The IUPAC name of N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide (CID 167422956) is N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide.

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

The canonical SMILES for N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide is COc1cc(C(CC2CC2)n2cc(-c3ccc(NC(C)=O)nc3F)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F.

What is the InChIKey of N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide?

The InChIKey is FTBJOPZUCVOCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N9O3/c1-15(41)34-25-8-5-18(28(31)35-25)17-11-33-38(12-17)22(9-16-3-4-16)23-10-24(43-2)19(13-40(23)42)26-21(39-14-32-36-37-39)7-6-20(29)27(26)30/h5-8,10-14,16,22H,3-4,9H2,1-2H3,(H,34,35,41).

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

N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide has a molecular weight of 608.01 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methoxy-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 167422956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).