(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C22H17Cl2F2N5O — CID 162684137

About (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684137) has the molecular formula C22H17Cl2F2N5O and a molecular weight of 476.31 g/mol. Its IUPAC name is (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 162684137
• Molecular Formula: C22H17Cl2F2N5O
• Molecular Weight: 476.31 g/mol
• Exact Mass: 475.08
• IUPAC Name: (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2c2ncc(-c3cc(F)ncc3Cl)[nH]2)C1
• InChI: InChI=1S/C22H17Cl2F2N5O/c23-13-2-3-15(27)20(21(13)26)10-5-11-1-4-17(31(11)19(32)6-10)22-29-9-16(30-22)12-7-18(25)28-8-14(12)24/h2-3,6-9,11,17H,1,4-5,27H2,(H,29,30)/t11?,17-/m0/s1
• InChIKey: BRHYOKVGLYOGMH-KLLZUTDZSA-N
• XLogP: 5.16
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.31
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684137) is (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2c2ncc(-c3cc(F)ncc3Cl)[nH]2)C1.

What is the InChIKey of (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is BRHYOKVGLYOGMH-KLLZUTDZSA-N. The full InChI is InChI=1S/C22H17Cl2F2N5O/c23-13-2-3-15(27)20(21(13)26)10-5-11-1-4-17(31(11)19(32)6-10)22-29-9-16(30-22)12-7-18(25)28-8-14(12)24/h2-3,6-9,11,17H,1,4-5,27H2,(H,29,30)/t11?,17-/m0/s1.

What are the key properties of (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 476.31 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[5-(5-chloro-2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).