2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C28H18ClF3N8O2 — CID 167066523

About 2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167066523) has the molecular formula C28H18ClF3N8O2 and a molecular weight of 590.95 g/mol. Its IUPAC name is 2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167066523
• Molecular Formula: C28H18ClF3N8O2
• Molecular Weight: 590.95 g/mol
• Exact Mass: 590.12
• IUPAC Name: 2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Nc1noc2cc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc12
• InChI: InChI=1S/C28H18ClF3N8O2/c29-14-2-4-20(39-11-23(36-38-39)28(30,31)32)16(8-14)13-5-21-17-9-18(17)25(40(21)24(41)7-13)27-34-10-19(35-27)12-1-3-15-22(6-12)42-37-26(15)33/h1-8,10-11,17-18,25H,9H2,(H2,33,37)(H,34,35)
• InChIKey: YMJKAGATJOOHNT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 133.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167066523) is 2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

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

The canonical SMILES for 2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1noc2cc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc12.

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

The InChIKey is YMJKAGATJOOHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N8O2/c29-14-2-4-20(39-11-23(36-38-39)28(30,31)32)16(8-14)13-5-21-17-9-18(17)25(40(21)24(41)7-13)27-34-10-19(35-27)12-1-3-15-22(6-12)42-37-26(15)33/h1-8,10-11,17-18,25H,9H2,(H2,33,37)(H,34,35).

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

2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 590.95 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-amino-1,2-benzoxazol-6-yl)-1H-imidazol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167066523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).