N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide

C25H20ClFN9O3+ — CID 122632681

About N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide

N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide (PubChem CID 122632681) has the molecular formula C25H20ClFN9O3+ and a molecular weight of 548.95 g/mol. Its IUPAC name is N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide
• PubChem CID: 122632681
• Molecular Formula: C25H20ClFN9O3+
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.14
• IUPAC Name: N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+](O)c43)[nH]2)c(F)n1
• InChI: InChI=1S/C25H19ClFN9O3/c1-13(37)30-21-5-3-17(23(27)32-21)19-10-28-24(31-19)25(38)7-6-14-8-15(11-36(39)22(14)25)18-9-16(26)2-4-20(18)35-12-29-33-34-35/h2-5,8-12,38H,6-7H2,1H3,(H2-,28,30,31,32,33,34,37,39)/p+1
• InChIKey: FDMOIPHXTGOLQW-UHFFFAOYSA-O
• XLogP: 2.57
• TPSA: 158.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide?

The IUPAC name of N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide (CID 122632681) is N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide is CC(=O)Nc1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+](O)c43)[nH]2)c(F)n1.

What is the InChIKey of N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide?

The InChIKey is FDMOIPHXTGOLQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19ClFN9O3/c1-13(37)30-21-5-3-17(23(27)32-21)19-10-28-24(31-19)25(38)7-6-14-8-15(11-36(39)22(14)25)18-9-16(26)2-4-20(18)35-12-29-33-34-35/h2-5,8-12,38H,6-7H2,1H3,(H2-,28,30,31,32,33,34,37,39)/p+1.

What are the key properties of N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide?

N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide has a molecular weight of 548.95 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,7-dihydroxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 122632681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).