6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C29H20Cl2FN7O — CID 167584307

About 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167584307) has the molecular formula C29H20Cl2FN7O and a molecular weight of 572.43 g/mol. Its IUPAC name is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167584307
• Molecular Formula: C29H20Cl2FN7O
• Molecular Weight: 572.43 g/mol
• Exact Mass: 571.11
• IUPAC Name: 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Cc1[nH]nc2cc(C3=C(F)N=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C29H20Cl2FN7O/c1-13-17-4-2-14(6-22(17)35-34-13)19-11-23(33-29(19)32)28-21-10-20(21)25-7-15(8-27(40)39(25)28)18-9-16(30)3-5-24(18)38-12-26(31)36-37-38/h2-9,12,20-21,28H,10-11H2,1H3,(H,34,35)
• InChIKey: LTSWZXONWQWKRR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.43
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167584307) is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

What is the SMILES notation for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The canonical SMILES for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1[nH]nc2cc(C3=C(F)N=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.

What is the InChIKey of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is LTSWZXONWQWKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2FN7O/c1-13-17-4-2-14(6-22(17)35-34-13)19-11-23(33-29(19)32)28-21-10-20(21)25-7-15(8-27(40)39(25)28)18-9-16(30)3-5-24(18)38-12-26(31)36-37-38/h2-9,12,20-21,28H,10-11H2,1H3,(H,34,35).

What are the key properties of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 572.43 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167584307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).