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

C28H22BrClFN5O — CID 175429945

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

(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 175429945) has the molecular formula C28H22BrClFN5O and a molecular weight of 578.87 g/mol. Its IUPAC name is (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 175429945
• Molecular Formula: C28H22BrClFN5O
• Molecular Weight: 578.87 g/mol
• Exact Mass: 577.07
• IUPAC Name: (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2c2ccc(-c3ncc(-c4ccncc4Br)[nH]3)cc2)C1
• InChI: InChI=1S/C28H22BrClFN5O/c29-20-13-33-10-9-19(20)23-14-34-28(35-23)16-3-1-15(2-4-16)24-8-5-18-11-17(12-25(37)36(18)24)26-22(32)7-6-21(30)27(26)31/h1-4,6-7,9-10,12-14,18,24H,5,8,11,32H2,(H,34,35)/t18?,24-/m0/s1
• InChIKey: YSXSKLCBEALIHU-LUTIACGYSA-N
• XLogP: 6.80
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.87
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 175429945) is (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

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

The canonical SMILES for (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2c2ccc(-c3ncc(-c4ccncc4Br)[nH]3)cc2)C1.

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

The InChIKey is YSXSKLCBEALIHU-LUTIACGYSA-N. The full InChI is InChI=1S/C28H22BrClFN5O/c29-20-13-33-10-9-19(20)23-14-34-28(35-23)16-3-1-15(2-4-16)24-8-5-18-11-17(12-25(37)36(18)24)26-22(32)7-6-21(30)27(26)31/h1-4,6-7,9-10,12-14,18,24H,5,8,11,32H2,(H,34,35)/t18?,24-/m0/s1.

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

(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-3-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 578.87 g/mol, XLogP of 6.80, 4 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-[4-[5-(3-bromo-4-pyridinyl)-1H-imidazol-2-yl]phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 175429945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).