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

C26H18ClF2N9O — CID 167067013

IUPAC2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILES[H]/N=C/c1c(N)ccc(-c2nc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c1F
InChIInChI=1S/C26H18ClF2N9O/c27-12-1-4-19(37-10-32-35-36-37)14(7-12)11-5-20-15-8-16(15)24(38(20)21(39)6-11)26-33-23(25(29)34-26)13-2-3-18(31)17(9-30)22(13)28/h1-7,9-10,15-16,24,30H,8,31H2,(H,33,34)/b30-9+
InChIKeyQNWZSCFEFYFLMB-OOEWDAAOSA-N
MW545.94 g/mol
LogP4.10
Rot. Bonds5

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

2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167067013) has the molecular formula C26H18ClF2N9O and a molecular weight of 545.94 g/mol. Its IUPAC name is 2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167067013
Molecular FormulaC26H18ClF2N9O
Molecular Weight545.94 g/mol
Exact Mass545.13
IUPAC Name2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILES[H]/N=C/c1c(N)ccc(-c2nc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c1F
InChIInChI=1S/C26H18ClF2N9O/c27-12-1-4-19(37-10-32-35-36-37)14(7-12)11-5-20-15-8-16(15)24(38(20)21(39)6-11)26-33-23(25(29)34-26)13-2-3-18(31)17(9-30)22(13)28/h1-7,9-10,15-16,24,30H,8,31H2,(H,33,34)/b30-9+
InChIKeyQNWZSCFEFYFLMB-OOEWDAAOSA-N
XLogP4.10
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.94
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-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 2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167067013) is 2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-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 2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-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 2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is [H]/N=C/c1c(N)ccc(-c2nc(C3C4CC4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c1F.
What is the InChIKey of 2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is QNWZSCFEFYFLMB-OOEWDAAOSA-N. The full InChI is InChI=1S/C26H18ClF2N9O/c27-12-1-4-19(37-10-32-35-36-37)14(7-12)11-5-20-15-8-16(15)24(38(20)21(39)6-11)26-33-23(25(29)34-26)13-2-3-18(31)17(9-30)22(13)28/h1-7,9-10,15-16,24,30H,8,31H2,(H,33,34)/b30-9+.
What are the key properties of 2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-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 545.94 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-2-fluoro-3-methanimidoylphenyl)-5-fluoro-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 167067013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).