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

C31H16ClF5N8O2 — CID 171577930

IUPACN-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1nc2c(-c3ccc4ncnn4c3C#N)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2c1C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C31H16ClF5N8O2/c1-44-28-25-24(26(42-30(28)47)19-9-15(33)2-4-20(19)32)21(41-29(46)13-6-14(31(35,36)37)8-16(34)7-13)10-18(27(25)43-44)17-3-5-23-39-12-40-45(23)22(17)11-38/h2-10,12,26H,1H3,(H,41,46)(H,42,47)
InChIKeyKJORAIICIQUMKN-UHFFFAOYSA-N
MW662.97 g/mol
LogP6.19
Rot. Bonds4

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

N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171577930) has the molecular formula C31H16ClF5N8O2 and a molecular weight of 662.97 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171577930
Molecular FormulaC31H16ClF5N8O2
Molecular Weight662.97 g/mol
Exact Mass662.10
IUPAC NameN-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1nc2c(-c3ccc4ncnn4c3C#N)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2c1C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C31H16ClF5N8O2/c1-44-28-25-24(26(42-30(28)47)19-9-15(33)2-4-20(19)32)21(41-29(46)13-6-14(31(35,36)37)8-16(34)7-13)10-18(27(25)43-44)17-3-5-23-39-12-40-45(23)22(17)11-38/h2-10,12,26H,1H3,(H,41,46)(H,42,47)
InChIKeyKJORAIICIQUMKN-UHFFFAOYSA-N
XLogP6.19
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.97
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171577930) is N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nc2c(-c3ccc4ncnn4c3C#N)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2c1C(=O)NC3c1cc(F)ccc1Cl.
What is the InChIKey of N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KJORAIICIQUMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16ClF5N8O2/c1-44-28-25-24(26(42-30(28)47)19-9-15(33)2-4-20(19)32)21(41-29(46)13-6-14(31(35,36)37)8-16(34)7-13)10-18(27(25)43-44)17-3-5-23-39-12-40-45(23)22(17)11-38/h2-10,12,26H,1H3,(H,41,46)(H,42,47).
What are the key properties of N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 662.97 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-5-fluorophenyl)-11-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-5-oxo-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171577930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).