ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C29H27F3N6O4S — CID 67976278

About ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 67976278) has the molecular formula C29H27F3N6O4S and a molecular weight of 612.63 g/mol. Its IUPAC name is ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
• PubChem CID: 67976278
• Molecular Formula: C29H27F3N6O4S
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.18
• IUPAC Name: ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCCC(Nc2ncc(C#N)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(C(F)(F)F)cc34)n2)C1
• InChI: InChI=1S/C29H27F3N6O4S/c1-3-42-27(39)18-5-4-6-21(11-18)36-28-35-14-19(13-33)25(37-28)24-16-38(43(40,41)22-9-7-17(2)8-10-22)26-23(24)12-20(15-34-26)29(30,31)32/h7-10,12,14-16,18,21H,3-6,11H2,1-2H3,(H,35,36,37)
• InChIKey: AYRASXHQRMXEPQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 139.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 67976278) is ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(Nc2ncc(C#N)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(C(F)(F)F)cc34)n2)C1.

What is the InChIKey of ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

The InChIKey is AYRASXHQRMXEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4S/c1-3-42-27(39)18-5-4-6-21(11-18)36-28-35-14-19(13-33)25(37-28)24-16-38(43(40,41)22-9-7-17(2)8-10-22)26-23(24)12-20(15-34-26)29(30,31)32/h7-10,12,14-16,18,21H,3-6,11H2,1-2H3,(H,35,36,37).

What are the key properties of ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 612.63 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67976278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).