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

C27H18ClF4N7O — CID 167665463

About (1aS,2S,7bR)-2-[4-(6-amino-2-fluoro-3-pyridinyl)-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-(6-amino-2-fluoro-3-pyridinyl)-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 167665463) has the molecular formula C27H18ClF4N7O and a molecular weight of 567.93 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-[4-(6-amino-2-fluoro-3-pyridinyl)-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-(6-amino-2-fluoro-3-pyridinyl)-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: 167665463
• Molecular Formula: C27H18ClF4N7O
• Molecular Weight: 567.93 g/mol
• Exact Mass: 567.12
• IUPAC Name: (1aS,2S,7bR)-2-[4-(6-amino-2-fluoro-3-pyridinyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-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-n5cc(C(F)(F)F)nn5)cc(=O)n43)C2)c(F)n1
• InChI: InChI=1S/C27H18ClF4N7O/c28-14-1-3-20(38-11-22(36-37-38)27(30,31)32)16(8-14)12-6-21-17-9-18(17)25(39(21)24(40)7-12)19-5-13(10-34-19)15-2-4-23(33)35-26(15)29/h1-4,6-8,10-11,17-18,25H,5,9H2,(H2,33,35)/t17-,18+,25+/m1/s1
• InChIKey: SOMXAPJCSYKBOA-UZEJHQAJSA-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': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-2-[4-(6-amino-2-fluoro-3-pyridinyl)-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-(6-amino-2-fluoro-3-pyridinyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167665463) is (1aS,2S,7bR)-2-[4-(6-amino-2-fluoro-3-pyridinyl)-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-(6-amino-2-fluoro-3-pyridinyl)-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-(6-amino-2-fluoro-3-pyridinyl)-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-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-n5cc(C(F)(F)F)nn5)cc(=O)n43)C2)c(F)n1.

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

What are the key properties of (1aS,2S,7bR)-2-[4-(6-amino-2-fluoro-3-pyridinyl)-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-(6-amino-2-fluoro-3-pyridinyl)-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 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-(6-amino-2-fluoro-3-pyridinyl)-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 167665463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).