2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide

C30H35F3N10O3S — CID 167426045

About 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide

2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide (PubChem CID 167426045) has the molecular formula C30H35F3N10O3S and a molecular weight of 672.74 g/mol. Its IUPAC name is 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide
• PubChem CID: 167426045
• Molecular Formula: C30H35F3N10O3S
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.26
• IUPAC Name: 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(C(F)(F)F)n(C)n2)CC1
• InChI: InChI=1S/C30H35F3N10O3S/c1-41(2)28(44)12-18-4-6-20(7-5-18)37-23-14-27(35-16-22(23)24-13-25(30(31,32)33)42(3)40-24)38-26-10-11-34-29(39-26)19-15-36-43(17-19)47(45,46)21-8-9-21/h10-11,13-18,20-21H,4-9,12H2,1-3H3,(H2,34,35,37,38,39)
• InChIKey: MEXKSWCSHIRUKC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 152.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide (CID 167426045) is 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide is CN(C)C(=O)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(C(F)(F)F)n(C)n2)CC1.

What is the InChIKey of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide?

The InChIKey is MEXKSWCSHIRUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N10O3S/c1-41(2)28(44)12-18-4-6-20(7-5-18)37-23-14-27(35-16-22(23)24-13-25(30(31,32)33)42(3)40-24)38-26-10-11-34-29(39-26)19-15-36-43(17-19)47(45,46)21-8-9-21/h10-11,13-18,20-21H,4-9,12H2,1-3H3,(H2,34,35,37,38,39).

What are the key properties of 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide?

2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide has a molecular weight of 672.74 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexyl]-N,N-dimethylacetamide is sourced from PubChem (CID 167426045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).