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

C30H20ClF3N6O2 — CID 167573245

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

6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167573245) has the molecular formula C30H20ClF3N6O2 and a molecular weight of 588.98 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167573245
• Molecular Formula: C30H20ClF3N6O2
• Molecular Weight: 588.98 g/mol
• Exact Mass: 588.13
• IUPAC Name: 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Cc1noc2cc(C3=NC(F)=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C30H20ClF3N6O2/c1-13-17-4-2-14(7-26(17)42-37-13)22-11-21(30(34)35-22)28-20-10-19(20)25-6-15(8-27(41)40(25)28)18-9-16(31)3-5-24(18)39-12-23(29(32)33)36-38-39/h2-9,12,19-20,28-29H,10-11H2,1H3
• InChIKey: WGLKNWLLIHOYDN-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 91.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.98
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167573245) is 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

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

The canonical SMILES for 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1noc2cc(C3=NC(F)=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.

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

The InChIKey is WGLKNWLLIHOYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF3N6O2/c1-13-17-4-2-14(7-26(17)42-37-13)22-11-21(30(34)35-22)28-20-10-19(20)25-6-15(8-27(41)40(25)28)18-9-16(31)3-5-24(18)39-12-23(29(32)33)36-38-39/h2-9,12,19-20,28-29H,10-11H2,1H3.

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

6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 588.98 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-2-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167573245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).