N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide

C28H22F3N7O2S — CID 73052549

IUPACN-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CCS(C)=O)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N7O2S/c1-17-22(23-10-12-33-38(23)21-8-6-18(15-32)7-9-21)16-37-26(35-27(36-37)34-24(39)11-13-41(2)40)25(17)19-4-3-5-20(14-19)28(29,30)31/h3-10,12,14,16H,11,13H2,1-2H3,(H,34,36,39)
InChIKeyUKLKWSPRSXNKFK-UHFFFAOYSA-N
MW577.59 g/mol
LogP5.16
Rot. Bonds7

About N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide

N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide (PubChem CID 73052549) has the molecular formula C28H22F3N7O2S and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide.

Molecular Properties

Compound NameN-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide
PubChem CID73052549
Molecular FormulaC28H22F3N7O2S
Molecular Weight577.59 g/mol
Exact Mass577.15
IUPAC NameN-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CCS(C)=O)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N7O2S/c1-17-22(23-10-12-33-38(23)21-8-6-18(15-32)7-9-21)16-37-26(35-27(36-37)34-24(39)11-13-41(2)40)25(17)19-4-3-5-20(14-19)28(29,30)31/h3-10,12,14,16H,11,13H2,1-2H3,(H,34,36,39)
InChIKeyUKLKWSPRSXNKFK-UHFFFAOYSA-N
XLogP5.16
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide?
The IUPAC name of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide (CID 73052549) is N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide.
What is the SMILES notation for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide?
The canonical SMILES for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CCS(C)=O)nc2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide?
The InChIKey is UKLKWSPRSXNKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2S/c1-17-22(23-10-12-33-38(23)21-8-6-18(15-32)7-9-21)16-37-26(35-27(36-37)34-24(39)11-13-41(2)40)25(17)19-4-3-5-20(14-19)28(29,30)31/h3-10,12,14,16H,11,13H2,1-2H3,(H,34,36,39).
What are the key properties of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide?
N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide has a molecular weight of 577.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide is sourced from PubChem (CID 73052549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).