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

C27H18ClF4N7O — CID 167531681

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

(1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167531681) has the molecular formula C27H18ClF4N7O and a molecular weight of 567.93 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: (1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167531681
• Molecular Formula: C27H18ClF4N7O
• Molecular Weight: 567.93 g/mol
• Exact Mass: 567.12
• IUPAC Name: (1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Nc1ccc(C2=CN=C([C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1C(F)(F)F
• InChI: InChI=1S/C27H18ClF4N7O/c28-14-1-4-21(38-11-35-36-37-38)16(8-14)12-6-22-17-9-18(17)26(39(22)23(40)7-12)20-5-13(10-34-20)15-2-3-19(33)24(25(15)29)27(30,31)32/h1-4,6-8,10-11,17-18,26H,5,9,33H2/t17-,18+,26+/m1/s1
• InChIKey: ABCLCUMRUHBGLL-ZENTWMBTSA-N
• XLogP: 5.43
• TPSA: 103.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.93
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167531681) is (1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

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

The canonical SMILES for (1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1ccc(C2=CN=C([C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1C(F)(F)F.

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

The InChIKey is ABCLCUMRUHBGLL-ZENTWMBTSA-N. The full InChI is InChI=1S/C27H18ClF4N7O/c28-14-1-4-21(38-11-35-36-37-38)16(8-14)12-6-22-17-9-18(17)26(39(22)23(40)7-12)20-5-13(10-34-20)15-2-3-19(33)24(25(15)29)27(30,31)32/h1-4,6-8,10-11,17-18,26H,5,9,33H2/t17-,18+,26+/m1/s1.

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

(1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 567.93 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,2S,7bR)-2-[4-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167531681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).