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

C30H18ClF5N6O2 — CID 171577903

IUPACN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[4,3-a]pyridin-5-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(-c2cccc3nncn23)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H18ClF5N6O2/c31-21-5-4-16(32)11-20(21)26-25-22(38-28(43)14-8-15(30(34,35)36)10-17(33)9-14)12-19(18-6-7-41(27(18)25)29(44)39-26)23-2-1-3-24-40-37-13-42(23)24/h1-5,8-13,26H,6-7H2,(H,38,43)(H,39,44)
InChIKeyWNOUMPKBVGHOAD-UHFFFAOYSA-N
MW624.96 g/mol
LogP6.77
Rot. Bonds4

About N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[4,3-a]pyridin-5-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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171577903) has the molecular formula C30H18ClF5N6O2 and a molecular weight of 624.96 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[4,3-a]pyridin-5-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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171577903
Molecular FormulaC30H18ClF5N6O2
Molecular Weight624.96 g/mol
Exact Mass624.11
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[4,3-a]pyridin-5-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(-c2cccc3nncn23)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H18ClF5N6O2/c31-21-5-4-16(32)11-20(21)26-25-22(38-28(43)14-8-15(30(34,35)36)10-17(33)9-14)12-19(18-6-7-41(27(18)25)29(44)39-26)23-2-1-3-24-40-37-13-42(23)24/h1-5,8-13,26H,6-7H2,(H,38,43)(H,39,44)
InChIKeyWNOUMPKBVGHOAD-UHFFFAOYSA-N
XLogP6.77
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[4,3-a]pyridin-5-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-([1,2,4]triazolo[4,3-a]pyridin-5-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-([1,2,4]triazolo[4,3-a]pyridin-5-yl)-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171577903) is N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[4,3-a]pyridin-5-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-([1,2,4]triazolo[4,3-a]pyridin-5-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-([1,2,4]triazolo[4,3-a]pyridin-5-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(-c2cccc3nncn23)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-([1,2,4]triazolo[4,3-a]pyridin-5-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 WNOUMPKBVGHOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF5N6O2/c31-21-5-4-16(32)11-20(21)26-25-22(38-28(43)14-8-15(30(34,35)36)10-17(33)9-14)12-19(18-6-7-41(27(18)25)29(44)39-26)23-2-1-3-24-40-37-13-42(23)24/h1-5,8-13,26H,6-7H2,(H,38,43)(H,39,44).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-11-oxo-5-([1,2,4]triazolo[4,3-a]pyridin-5-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-([1,2,4]triazolo[4,3-a]pyridin-5-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 624.96 g/mol, XLogP of 6.77, 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-([1,2,4]triazolo[4,3-a]pyridin-5-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 171577903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).