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

C28H32F3N9O2S — CID 167420940

IUPACN-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(CNS(=O)C(C)(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C28H32F3N9O2S/c1-7-32-22-10-17(24-19(13-34-39(24)6)25-37-33-15-38(25)5)11-23(36-22)40-14-20-18(26(40)41)8-16(9-21(20)28(29,30)31)12-35-43(42)27(2,3)4/h8-11,13,15,35H,7,12,14H2,1-6H3,(H,32,36)
InChIKeyKEDXGUWJYZZCIR-UHFFFAOYSA-N
MW615.69 g/mol
LogP4.44
Rot. Bonds8

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

N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 167420940) has the molecular formula C28H32F3N9O2S and a molecular weight of 615.69 g/mol. Its IUPAC name is N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID167420940
Molecular FormulaC28H32F3N9O2S
Molecular Weight615.69 g/mol
Exact Mass615.24
IUPAC NameN-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(CNS(=O)C(C)(C)C)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C28H32F3N9O2S/c1-7-32-22-10-17(24-19(13-34-39(24)6)25-37-33-15-38(25)5)11-23(36-22)40-14-20-18(26(40)41)8-16(9-21(20)28(29,30)31)12-35-43(42)27(2,3)4/h8-11,13,15,35H,7,12,14H2,1-6H3,(H,32,36)
InChIKeyKEDXGUWJYZZCIR-UHFFFAOYSA-N
XLogP4.44
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.69
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide (CID 167420940) is N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide is CCNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cc(CNS(=O)C(C)(C)C)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KEDXGUWJYZZCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O2S/c1-7-32-22-10-17(24-19(13-34-39(24)6)25-37-33-15-38(25)5)11-23(36-22)40-14-20-18(26(40)41)8-16(9-21(20)28(29,30)31)12-35-43(42)27(2,3)4/h8-11,13,15,35H,7,12,14H2,1-6H3,(H,32,36).
What are the key properties of N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide?
N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 615.69 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-(ethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167420940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).