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

C25H17ClF2N8O — CID 167222479

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

(1aS,2S,7bR)-2-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167222479) has the molecular formula C25H17ClF2N8O and a molecular weight of 518.92 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-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-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167222479
• Molecular Formula: C25H17ClF2N8O
• Molecular Weight: 518.92 g/mol
• Exact Mass: 518.12
• IUPAC Name: (1aS,2S,7bR)-2-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Nc1ccc(-c2cnc([C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)c1F
• InChI: InChI=1S/C25H17ClF2N8O/c26-12-1-4-19(35-10-31-33-34-35)14(7-12)11-5-20-15-8-16(15)24(36(20)21(37)6-11)25-30-9-18(32-25)13-2-3-17(29)23(28)22(13)27/h1-7,9-10,15-16,24H,8,29H2,(H,30,32)/t15-,16+,24+/m1/s1
• InChIKey: VAYSBLKBDWZPCS-YPCHGGDPSA-N
• XLogP: 4.10
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.92
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
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-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-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-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167222479) is (1aS,2S,7bR)-2-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-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-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-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-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1ccc(-c2cnc([C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)c1F.

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

The InChIKey is VAYSBLKBDWZPCS-YPCHGGDPSA-N. The full InChI is InChI=1S/C25H17ClF2N8O/c26-12-1-4-19(35-10-31-33-34-35)14(7-12)11-5-20-15-8-16(15)24(36(20)21(37)6-11)25-30-9-18(32-25)13-2-3-17(29)23(28)22(13)27/h1-7,9-10,15-16,24H,8,29H2,(H,30,32)/t15-,16+,24+/m1/s1.

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

(1aS,2S,7bR)-2-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 518.92 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,2S,7bR)-2-[5-(4-amino-2,3-difluorophenyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167222479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).