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

C29H18ClF4N7O2 — CID 167571359

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

(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167571359) has the molecular formula C29H18ClF4N7O2 and a molecular weight of 607.96 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-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: (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167571359
• Molecular Formula: C29H18ClF4N7O2
• Molecular Weight: 607.96 g/mol
• Exact Mass: 607.11
• IUPAC Name: (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Nc1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C29H18ClF4N7O2/c30-14-2-4-21(40-11-24(37-39-40)29(32,33)34)16(8-14)13-5-22-18-9-19(18)26(41(22)25(42)7-13)20-10-17(27(31)36-20)12-1-3-15-23(6-12)43-38-28(15)35/h1-8,11,18-19,26H,9-10H2,(H2,35,38)/t18-,19+,26+/m1/s1
• InChIKey: VHPQYJNLGLHJPL-MVYHEMRASA-N
• XLogP: 6.33
• TPSA: 117.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.96
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-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 (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167571359) is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-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 (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-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 (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.

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

The InChIKey is VHPQYJNLGLHJPL-MVYHEMRASA-N. The full InChI is InChI=1S/C29H18ClF4N7O2/c30-14-2-4-21(40-11-24(37-39-40)29(32,33)34)16(8-14)13-5-22-18-9-19(18)26(41(22)25(42)7-13)20-10-17(27(31)36-20)12-1-3-15-23(6-12)43-38-28(15)35/h1-8,11,18-19,26H,9-10H2,(H2,35,38)/t18-,19+,26+/m1/s1.

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

(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-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 607.96 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-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 167571359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).