N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide

C22H19F3N8O3S — CID 165411038

IUPACN-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(NS(C)(=O)=O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H19F3N8O3S/c1-31-11-26-29-20(31)14-9-27-32(2)19(14)12-7-17(30-37(3,35)36)28-18(8-12)33-10-15-13(21(33)34)5-4-6-16(15)22(23,24)25/h4-9,11H,10H2,1-3H3,(H,28,30)
InChIKeyFSCQJXZKOCQYSL-UHFFFAOYSA-N
MW532.51 g/mol
LogP2.83
Rot. Bonds5

About N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide

N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide (PubChem CID 165411038) has the molecular formula C22H19F3N8O3S and a molecular weight of 532.51 g/mol. Its IUPAC name is N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide
PubChem CID165411038
Molecular FormulaC22H19F3N8O3S
Molecular Weight532.51 g/mol
Exact Mass532.13
IUPAC NameN-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(NS(C)(=O)=O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H19F3N8O3S/c1-31-11-26-29-20(31)14-9-27-32(2)19(14)12-7-17(30-37(3,35)36)28-18(8-12)33-10-15-13(21(33)34)5-4-6-16(15)22(23,24)25/h4-9,11H,10H2,1-3H3,(H,28,30)
InChIKeyFSCQJXZKOCQYSL-UHFFFAOYSA-N
XLogP2.83
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide (CID 165411038) is N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide is Cn1cnnc1-c1cnn(C)c1-c1cc(NS(C)(=O)=O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide?
The InChIKey is FSCQJXZKOCQYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O3S/c1-31-11-26-29-20(31)14-9-27-32(2)19(14)12-7-17(30-37(3,35)36)28-18(8-12)33-10-15-13(21(33)34)5-4-6-16(15)22(23,24)25/h4-9,11H,10H2,1-3H3,(H,28,30).
What are the key properties of N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide?
N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide has a molecular weight of 532.51 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 165411038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).