N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C23H27F3N6O3S — CID 122432196

About N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 122432196) has the molecular formula C23H27F3N6O3S and a molecular weight of 524.57 g/mol. Its IUPAC name is N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• PubChem CID: 122432196
• Molecular Formula: C23H27F3N6O3S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(=O)N(C)CC(F)(F)F)C4)ncnc32)cc1
• InChI: InChI=1S/C23H27F3N6O3S/c1-16-6-8-18(9-7-16)36(34,35)32-12-10-19-20(27-15-28-21(19)32)30(3)31-11-4-5-17(13-31)22(33)29(2)14-23(24,25)26/h6-10,12,15,17H,4-5,11,13-14H2,1-3H3
• InChIKey: WNDXVZBLXBONLX-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 91.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?

The IUPAC name of N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 122432196) is N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

What is the SMILES notation for N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?

The canonical SMILES for N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(=O)N(C)CC(F)(F)F)C4)ncnc32)cc1.

What is the InChIKey of N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?

The InChIKey is WNDXVZBLXBONLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3S/c1-16-6-8-18(9-7-16)36(34,35)32-12-10-19-20(27-15-28-21(19)32)30(3)31-11-4-5-17(13-31)22(33)29(2)14-23(24,25)26/h6-10,12,15,17H,4-5,11,13-14H2,1-3H3.

What are the key properties of N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?

N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 122432196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).