(1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C24H20ClF2N9O — CID 169429007

About (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169429007) has the molecular formula C24H20ClF2N9O and a molecular weight of 523.94 g/mol. Its IUPAC name is (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 169429007
• Molecular Formula: C24H20ClF2N9O
• Molecular Weight: 523.94 g/mol
• Exact Mass: 523.14
• IUPAC Name: (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: C[C@H]1C[C@@H](c2ncc(-c3ccc(N)nc3F)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)C[C@@H]12
• InChI: InChI=1S/C24H20ClF2N9O/c1-11-6-18(24-29-9-15(31-24)13-2-5-19(28)32-23(13)27)36-17(11)7-12(8-20(36)37)21-16(35-10-30-33-34-35)4-3-14(25)22(21)26/h2-5,8-11,17-18H,6-7H2,1H3,(H2,28,32)(H,29,31)/t11-,17-,18-/m0/s1
• InChIKey: VKAPCFRLMHHCNC-NBHSMZAVSA-N
• XLogP: 3.73
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.94
LogP ≤ 5	3.73
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 (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169429007) is (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

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

The canonical SMILES for (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@H]1C[C@@H](c2ncc(-c3ccc(N)nc3F)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)C[C@@H]12.

What is the InChIKey of (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is VKAPCFRLMHHCNC-NBHSMZAVSA-N. The full InChI is InChI=1S/C24H20ClF2N9O/c1-11-6-18(24-29-9-15(31-24)13-2-5-19(28)32-23(13)27)36-17(11)7-12(8-20(36)37)21-16(35-10-30-33-34-35)4-3-14(25)22(21)26/h2-5,8-11,17-18H,6-7H2,1H3,(H2,28,32)(H,29,31)/t11-,17-,18-/m0/s1.

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

(1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 523.94 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,8aS)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-methyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169429007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).