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

C29H33F3N10O3S — CID 167425967

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

1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 167425967) has the molecular formula C29H33F3N10O3S and a molecular weight of 658.71 g/mol. Its IUPAC name is 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
• PubChem CID: 167425967
• Molecular Formula: C29H33F3N10O3S
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.24
• IUPAC Name: 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
• SMILES: CN(C)C(=O)C1(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(C(F)(F)F)n(C)n2)CCCCC1
• InChI: InChI=1S/C29H33F3N10O3S/c1-40(2)27(43)28(10-5-4-6-11-28)38-21-14-25(34-16-20(21)22-13-23(29(30,31)32)41(3)39-22)36-24-9-12-33-26(37-24)18-15-35-42(17-18)46(44,45)19-7-8-19/h9,12-17,19H,4-8,10-11H2,1-3H3,(H2,33,34,36,37,38)
• InChIKey: HDWKOCDHHDXGKK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 152.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide (CID 167425967) is 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide.

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

The canonical SMILES for 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide is CN(C)C(=O)C1(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(C(F)(F)F)n(C)n2)CCCCC1.

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

The InChIKey is HDWKOCDHHDXGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N10O3S/c1-40(2)27(43)28(10-5-4-6-11-28)38-21-14-25(34-16-20(21)22-13-23(29(30,31)32)41(3)39-22)36-24-9-12-33-26(37-24)18-15-35-42(17-18)46(44,45)19-7-8-19/h9,12-17,19H,4-8,10-11H2,1-3H3,(H2,33,34,36,37,38).

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

1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 658.71 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 167425967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).