4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one

C25H23F3N8O3S2 — CID 167425780

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one (PubChem CID 167425780) has the molecular formula C25H23F3N8O3S2 and a molecular weight of 604.64 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one
• PubChem CID: 167425780
• Molecular Formula: C25H23F3N8O3S2
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.13
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one
• SMILES: O=C1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2csc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C25H23F3N8O3S2/c26-25(27,28)24-33-20(13-40-24)18-11-30-22(9-19(18)32-15-1-3-16(37)4-2-15)34-21-7-8-29-23(35-21)14-10-31-36(12-14)41(38,39)17-5-6-17/h7-13,15,17H,1-6H2,(H2,29,30,32,34,35)
• InChIKey: YYMCABKGXAIYCW-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 144.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one?

The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one (CID 167425780) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one.

What is the SMILES notation for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one?

The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one is O=C1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2csc(C(F)(F)F)n2)CC1.

What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one?

The InChIKey is YYMCABKGXAIYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O3S2/c26-25(27,28)24-33-20(13-40-24)18-11-30-22(9-19(18)32-15-1-3-16(37)4-2-15)34-21-7-8-29-23(35-21)14-10-31-36(12-14)41(38,39)17-5-6-17/h7-13,15,17H,1-6H2,(H2,29,30,32,34,35).

What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one?

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one has a molecular weight of 604.64 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-one is sourced from PubChem (CID 167425780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).