(2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one

C26H19Cl2FN8O — CID 167222760

IUPAC(2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one
SMILESNc1ccc(-c2cnc([C@@H]3[C@H]4CC[C@H]4c4cc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]2)c(F)n1
InChIInChI=1S/C26H19Cl2FN8O/c27-13-1-5-19(36-11-21(28)34-35-36)17(9-13)12-7-20-14-2-3-15(14)24(37(20)23(38)8-12)26-31-10-18(32-26)16-4-6-22(30)33-25(16)29/h1,4-11,14-15,24H,2-3H2,(H2,30,33)(H,31,32)/t14-,15+,24+/m1/s1
InChIKeyXWUJRJNJBUMBAT-IYPVNNRCSA-N
MW549.40 g/mol
LogP5.01
Rot. Bonds4

About (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one

(2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one (PubChem CID 167222760) has the molecular formula C26H19Cl2FN8O and a molecular weight of 549.40 g/mol. Its IUPAC name is (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one.

Molecular Properties

Compound Name(2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one
PubChem CID167222760
Molecular FormulaC26H19Cl2FN8O
Molecular Weight549.40 g/mol
Exact Mass548.10
IUPAC Name(2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one
SMILESNc1ccc(-c2cnc([C@@H]3[C@H]4CC[C@H]4c4cc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]2)c(F)n1
InChIInChI=1S/C26H19Cl2FN8O/c27-13-1-5-19(36-11-21(28)34-35-36)17(9-13)12-7-20-14-2-3-15(14)24(37(20)23(38)8-12)26-31-10-18(32-26)16-4-6-22(30)33-25(16)29/h1,4-11,14-15,24H,2-3H2,(H2,30,33)(H,31,32)/t14-,15+,24+/m1/s1
InChIKeyXWUJRJNJBUMBAT-IYPVNNRCSA-N
XLogP5.01
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.40
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one?
The IUPAC name of (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one (CID 167222760) is (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one.
What is the SMILES notation for (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one?
The canonical SMILES for (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one is Nc1ccc(-c2cnc([C@@H]3[C@H]4CC[C@H]4c4cc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]2)c(F)n1.
What is the InChIKey of (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one?
The InChIKey is XWUJRJNJBUMBAT-IYPVNNRCSA-N. The full InChI is InChI=1S/C26H19Cl2FN8O/c27-13-1-5-19(36-11-21(28)34-35-36)17(9-13)12-7-20-14-2-3-15(14)24(37(20)23(38)8-12)26-31-10-18(32-26)16-4-6-22(30)33-25(16)29/h1,4-11,14-15,24H,2-3H2,(H2,30,33)(H,31,32)/t14-,15+,24+/m1/s1.
What are the key properties of (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one?
(2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one has a molecular weight of 549.40 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one is sourced from PubChem (CID 167222760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).