N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C31H14ClF6N7O2 — CID 175679506

IUPACN-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1c(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c4c2ccn4C(=O)NC3c2cc(F)ccc2Cl)cc(F)c2ncnn12
InChIInChI=1S/C31H14ClF6N7O2/c32-21-2-1-15(33)8-20(21)26-25-23(42-29(46)13-5-14(31(36,37)38)7-16(34)6-13)10-18(17-3-4-44(27(17)25)30(47)43-26)19-9-22(35)28-40-12-41-45(28)24(19)11-39/h1-10,12,26H,(H,42,46)(H,43,47)
InChIKeyBWSRMYRYPZCGSI-UHFFFAOYSA-N
MW665.94 g/mol
LogP7.23
Rot. Bonds4

About N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 175679506) has the molecular formula C31H14ClF6N7O2 and a molecular weight of 665.94 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID175679506
Molecular FormulaC31H14ClF6N7O2
Molecular Weight665.94 g/mol
Exact Mass665.08
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1c(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c4c2ccn4C(=O)NC3c2cc(F)ccc2Cl)cc(F)c2ncnn12
InChIInChI=1S/C31H14ClF6N7O2/c32-21-2-1-15(33)8-20(21)26-25-23(42-29(46)13-5-14(31(36,37)38)7-16(34)6-13)10-18(17-3-4-44(27(17)25)30(47)43-26)19-9-22(35)28-40-12-41-45(28)24(19)11-39/h1-10,12,26H,(H,42,46)(H,43,47)
InChIKeyBWSRMYRYPZCGSI-UHFFFAOYSA-N
XLogP7.23
TPSA117.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.94
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-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)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 175679506) is N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1c(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c4c2ccn4C(=O)NC3c2cc(F)ccc2Cl)cc(F)c2ncnn12.
What is the InChIKey of N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is BWSRMYRYPZCGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14ClF6N7O2/c32-21-2-1-15(33)8-20(21)26-25-23(42-29(46)13-5-14(31(36,37)38)7-16(34)6-13)10-18(17-3-4-44(27(17)25)30(47)43-26)19-9-22(35)28-40-12-41-45(28)24(19)11-39/h1-10,12,26H,(H,42,46)(H,43,47).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 665.94 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chloro-5-fluorophenyl)-5-(5-cyano-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175679506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).