5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile

C23H27F4N7O3S2 — CID 171510390

About 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile

5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile (PubChem CID 171510390) has the molecular formula C23H27F4N7O3S2 and a molecular weight of 589.64 g/mol. Its IUPAC name is 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile
• PubChem CID: 171510390
• Molecular Formula: C23H27F4N7O3S2
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.16
• IUPAC Name: 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile
• SMILES: CN1CC(S(=O)(=O)N2CC[C@@H](Nc3ncc(C(F)(F)F)c(-c4cc(C#N)c(CC(C)(C)O)s4)n3)[C@H](F)C2)C=N1
• InChI: InChI=1S/C23H27F4N7O3S2/c1-22(2,35)7-19-13(8-28)6-18(38-19)20-15(23(25,26)27)10-29-21(32-20)31-17-4-5-34(12-16(17)24)39(36,37)14-9-30-33(3)11-14/h6,9-10,14,16-17,35H,4-5,7,11-12H2,1-3H3,(H,29,31,32)/t14?,16-,17-/m1/s1
• InChIKey: VXLGNMFVXYOFFG-VNCLPFQGSA-N
• XLogP: 2.86
• TPSA: 134.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile?

The IUPAC name of 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile (CID 171510390) is 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile.

What is the SMILES notation for 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile?

The canonical SMILES for 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile is CN1CC(S(=O)(=O)N2CC[C@@H](Nc3ncc(C(F)(F)F)c(-c4cc(C#N)c(CC(C)(C)O)s4)n3)[C@H](F)C2)C=N1.

What is the InChIKey of 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile?

The InChIKey is VXLGNMFVXYOFFG-VNCLPFQGSA-N. The full InChI is InChI=1S/C23H27F4N7O3S2/c1-22(2,35)7-19-13(8-28)6-18(38-19)20-15(23(25,26)27)10-29-21(32-20)31-17-4-5-34(12-16(17)24)39(36,37)14-9-30-33(3)11-14/h6,9-10,14,16-17,35H,4-5,7,11-12H2,1-3H3,(H,29,31,32)/t14?,16-,17-/m1/s1.

What are the key properties of 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile?

5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile has a molecular weight of 589.64 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile is sourced from PubChem (CID 171510390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).