2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide

C26H30F3N5O2S — CID 143230255

About 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide

2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide (PubChem CID 143230255) has the molecular formula C26H30F3N5O2S and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide
• PubChem CID: 143230255
• Molecular Formula: C26H30F3N5O2S
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide
• SMILES: CCSC[C@H](C)NC(=O)c1c(C)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C)nc1C
• InChI: InChI=1S/C26H30F3N5O2S/c1-6-37-14-16(3)30-25(36)23-15(2)8-7-9-20(23)24(35)32-21-11-10-19(31-18(21)5)13-34-17(4)12-22(33-34)26(27,28)29/h7-12,16H,6,13-14H2,1-5H3,(H,30,36)(H,32,35)/t16-/m0/s1
• InChIKey: QMQQEPPTQQEAIX-INIZCTEOSA-N
• XLogP: 5.39
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide?

The IUPAC name of 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide (CID 143230255) is 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide?

The canonical SMILES for 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide is CCSC[C@H](C)NC(=O)c1c(C)cccc1C(=O)Nc1ccc(Cn2nc(C(F)(F)F)cc2C)nc1C.

What is the InChIKey of 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide?

The InChIKey is QMQQEPPTQQEAIX-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30F3N5O2S/c1-6-37-14-16(3)30-25(36)23-15(2)8-7-9-20(23)24(35)32-21-11-10-19(31-18(21)5)13-34-17(4)12-22(33-34)26(27,28)29/h7-12,16H,6,13-14H2,1-5H3,(H,30,36)(H,32,35)/t16-/m0/s1.

What are the key properties of 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide?

2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide has a molecular weight of 533.62 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 143230255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).