N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C31H17ClF8N6O2 — CID 171577857

IUPACN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc3ncnn3c2C(F)(F)F)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H17ClF8N6O2/c32-21-3-1-15(33)10-20(21)25-24-22(43-28(47)13-7-14(30(35,36)37)9-16(34)8-13)11-19(17-5-6-45(26(17)24)29(48)44-25)18-2-4-23-41-12-42-46(23)27(18)31(38,39)40/h1-4,7-12,25H,5-6H2,(H,43,47)(H,44,48)
InChIKeyWFKDYYOTVQEYFH-UHFFFAOYSA-N
MW692.95 g/mol
LogP7.79
Rot. Bonds4

About N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171577857) has the molecular formula C31H17ClF8N6O2 and a molecular weight of 692.95 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171577857
Molecular FormulaC31H17ClF8N6O2
Molecular Weight692.95 g/mol
Exact Mass692.10
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc3ncnn3c2C(F)(F)F)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H17ClF8N6O2/c32-21-3-1-15(33)10-20(21)25-24-22(43-28(47)13-7-14(30(35,36)37)9-16(34)8-13)11-19(17-5-6-45(26(17)24)29(48)44-25)18-2-4-23-41-12-42-46(23)27(18)31(38,39)40/h1-4,7-12,25H,5-6H2,(H,43,47)(H,44,48)
InChIKeyWFKDYYOTVQEYFH-UHFFFAOYSA-N
XLogP7.79
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171577857) is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccc3ncnn3c2C(F)(F)F)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is WFKDYYOTVQEYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17ClF8N6O2/c32-21-3-1-15(33)10-20(21)25-24-22(43-28(47)13-7-14(30(35,36)37)9-16(34)8-13)11-19(17-5-6-45(26(17)24)29(48)44-25)18-2-4-23-41-12-42-46(23)27(18)31(38,39)40/h1-4,7-12,25H,5-6H2,(H,43,47)(H,44,48).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 692.95 g/mol, XLogP of 7.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171577857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).