5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one

C23H13ClF2N10O — CID 167066795

IUPAC5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
SMILESNc1ccc(-c2nc(C3C4=CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c(F)n1
InChIInChI=1S/C23H13ClF2N10O/c24-9-1-3-15(35-8-28-33-34-35)13(5-9)14-7-17(37)36-19(11-6-12(11)23(36)29-14)22-31-18(21(26)32-22)10-2-4-16(27)30-20(10)25/h1-8,12,19H,(H2,27,30)(H,31,32)
InChIKeyJPAKPPHWWOLDJX-UHFFFAOYSA-N
MW518.88 g/mol
LogP2.81
Rot. Bonds4

About 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one

5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one (PubChem CID 167066795) has the molecular formula C23H13ClF2N10O and a molecular weight of 518.88 g/mol. Its IUPAC name is 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one.

Molecular Properties

Compound Name5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
PubChem CID167066795
Molecular FormulaC23H13ClF2N10O
Molecular Weight518.88 g/mol
Exact Mass518.09
IUPAC Name5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one
SMILESNc1ccc(-c2nc(C3C4=CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c(F)n1
InChIInChI=1S/C23H13ClF2N10O/c24-9-1-3-15(35-8-28-33-34-35)13(5-9)14-7-17(37)36-19(11-6-12(11)23(36)29-14)22-31-18(21(26)32-22)10-2-4-16(27)30-20(10)25/h1-8,12,19H,(H2,27,30)(H,31,32)
InChIKeyJPAKPPHWWOLDJX-UHFFFAOYSA-N
XLogP2.81
TPSA146.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.88
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
The IUPAC name of 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one (CID 167066795) is 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one.
What is the SMILES notation for 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
The canonical SMILES for 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one is Nc1ccc(-c2nc(C3C4=CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2F)c(F)n1.
What is the InChIKey of 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
The InChIKey is JPAKPPHWWOLDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF2N10O/c24-9-1-3-15(35-8-28-33-34-35)13(5-9)14-7-17(37)36-19(11-6-12(11)23(36)29-14)22-31-18(21(26)32-22)10-2-4-16(27)30-20(10)25/h1-8,12,19H,(H2,27,30)(H,31,32).
What are the key properties of 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one?
5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one has a molecular weight of 518.88 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),3,8-trien-7-one is sourced from PubChem (CID 167066795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).