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-methylsulfonylpropanamide

C28H22F3N7O3S — CID 73052550

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-methylsulfonylpropanamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CCS(C)(=O)=O)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N7O3S/c1-17-22(23-10-12-33-38(23)21-8-6-18(15-32)7-9-21)16-37-26(25(17)19-4-3-5-20(14-19)28(29,30)31)35-27(36-37)34-24(39)11-13-42(2,40)41/h3-10,12,14,16H,11,13H2,1-2H3,(H,34,36,39)
InChIKeyRRWZVEZXQDDCOH-UHFFFAOYSA-N
MW593.59 g/mol
LogP4.82
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-methylsulfonylpropanamide

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-methylsulfonylpropanamide (PubChem CID 73052550) has the molecular formula C28H22F3N7O3S and a molecular weight of 593.59 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-methylsulfonylpropanamide.

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-methylsulfonylpropanamide
PubChem CID73052550
Molecular FormulaC28H22F3N7O3S
Molecular Weight593.59 g/mol
Exact Mass593.15
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-methylsulfonylpropanamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CCS(C)(=O)=O)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N7O3S/c1-17-22(23-10-12-33-38(23)21-8-6-18(15-32)7-9-21)16-37-26(25(17)19-4-3-5-20(14-19)28(29,30)31)35-27(36-37)34-24(39)11-13-42(2,40)41/h3-10,12,14,16H,11,13H2,1-2H3,(H,34,36,39)
InChIKeyRRWZVEZXQDDCOH-UHFFFAOYSA-N
XLogP4.82
TPSA135.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methylsulfonylpropanamide?
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-methylsulfonylpropanamide (CID 73052550) 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-methylsulfonylpropanamide.
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-methylsulfonylpropanamide?
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-methylsulfonylpropanamide is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CCS(C)(=O)=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-methylsulfonylpropanamide?
The InChIKey is RRWZVEZXQDDCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O3S/c1-17-22(23-10-12-33-38(23)21-8-6-18(15-32)7-9-21)16-37-26(25(17)19-4-3-5-20(14-19)28(29,30)31)35-27(36-37)34-24(39)11-13-42(2,40)41/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-methylsulfonylpropanamide?
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-methylsulfonylpropanamide has a molecular weight of 593.59 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylsulfonylpropanamide is sourced from PubChem (CID 73052550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).