(3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one

C25H22ClFN8O — CID 167379071

About (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one

(3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one (PubChem CID 167379071) has the molecular formula C25H22ClFN8O and a molecular weight of 504.96 g/mol. Its IUPAC name is (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one.

Molecular Properties

• Compound Name: (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one
• PubChem CID: 167379071
• Molecular Formula: C25H22ClFN8O
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.16
• IUPAC Name: (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one
• SMILES: Nc1ccc(-c2cnc([C@H]3CC[C@@H]4CCC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)C43)[nH]2)c(F)n1
• InChI: InChI=1S/C25H22ClFN8O/c26-15-4-7-20(35-12-30-33-34-35)18(10-15)14-2-1-13-3-5-17(23(13)21(36)9-14)25-29-11-19(31-25)16-6-8-22(28)32-24(16)27/h4,6-13,17,23H,1-3,5H2,(H2,28,32)(H,29,31)/t13-,17-,23?/m0/s1
• InChIKey: SMMBZIBTPFGWHV-BUOGWRRJSA-N
• XLogP: 4.38
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one?

The IUPAC name of (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one (CID 167379071) is (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one.

What is the SMILES notation for (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one?

The canonical SMILES for (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one is Nc1ccc(-c2cnc([C@H]3CC[C@@H]4CCC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)C43)[nH]2)c(F)n1.

What is the InChIKey of (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one?

The InChIKey is SMMBZIBTPFGWHV-BUOGWRRJSA-N. The full InChI is InChI=1S/C25H22ClFN8O/c26-15-4-7-20(35-12-30-33-34-35)18(10-15)14-2-1-13-3-5-17(23(13)21(36)9-14)25-29-11-19(31-25)16-6-8-22(28)32-24(16)27/h4,6-13,17,23H,1-3,5H2,(H2,28,32)(H,29,31)/t13-,17-,23?/m0/s1.

What are the key properties of (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one?

(3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one has a molecular weight of 504.96 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 167379071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).