1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

C24H28F2N6O2S — CID 70793679

About 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (PubChem CID 70793679) has the molecular formula C24H28F2N6O2S and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
• PubChem CID: 70793679
• Molecular Formula: C24H28F2N6O2S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
• SMILES: CSC[C@H](C)NC(=O)c1c(C)cccc1C(=O)Nc1cnc(Cn2nc(CF)cc2CF)nc1C
• InChI: InChI=1S/C24H28F2N6O2S/c1-14-6-5-7-19(22(14)24(34)28-15(2)13-35-4)23(33)30-20-11-27-21(29-16(20)3)12-32-18(10-26)8-17(9-25)31-32/h5-8,11,15H,9-10,12-13H2,1-4H3,(H,28,34)(H,30,33)/t15-/m0/s1
• InChIKey: QMWSHEIQMMPBBT-HNNXBMFYSA-N
• XLogP: 4.01
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (CID 70793679) is 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is CSC[C@H](C)NC(=O)c1c(C)cccc1C(=O)Nc1cnc(Cn2nc(CF)cc2CF)nc1C.

What is the InChIKey of 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?

The InChIKey is QMWSHEIQMMPBBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28F2N6O2S/c1-14-6-5-7-19(22(14)24(34)28-15(2)13-35-4)23(33)30-20-11-27-21(29-16(20)3)12-32-18(10-26)8-17(9-25)31-32/h5-8,11,15H,9-10,12-13H2,1-4H3,(H,28,34)(H,30,33)/t15-/m0/s1.

What are the key properties of 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?

1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 502.59 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 70793679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).