2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol

C22H27F3N6O3S2 — CID 174231776

About 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol

2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol (PubChem CID 174231776) has the molecular formula C22H27F3N6O3S2 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol
• PubChem CID: 174231776
• Molecular Formula: C22H27F3N6O3S2
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol
• SMILES: Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4ccc(CC(C)(C)O)s4)n3)CC2)cn1
• InChI: InChI=1S/C22H27F3N6O3S2/c1-21(2,32)10-15-4-5-18(35-15)19-17(22(23,24)25)12-26-20(29-19)28-14-6-8-31(9-7-14)36(33,34)16-11-27-30(3)13-16/h4-5,11-14,32H,6-10H2,1-3H3,(H,26,28,29)
• InChIKey: GUZPVXOREDBJPS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol?

The IUPAC name of 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol (CID 174231776) is 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol.

What is the SMILES notation for 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol?

The canonical SMILES for 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4ccc(CC(C)(C)O)s4)n3)CC2)cn1.

What is the InChIKey of 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol?

The InChIKey is GUZPVXOREDBJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3S2/c1-21(2,32)10-15-4-5-18(35-15)19-17(22(23,24)25)12-26-20(29-19)28-14-6-8-31(9-7-14)36(33,34)16-11-27-30(3)13-16/h4-5,11-14,32H,6-10H2,1-3H3,(H,26,28,29).

What are the key properties of 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol?

2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol has a molecular weight of 544.63 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[5-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]propan-2-ol is sourced from PubChem (CID 174231776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).