tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate

C31H32F3N7O4S — CID 90160936

About tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 90160936) has the molecular formula C31H32F3N7O4S and a molecular weight of 655.70 g/mol. Its IUPAC name is tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 90160936
• Molecular Formula: C31H32F3N7O4S
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.22
• IUPAC Name: tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(NCC4CCN(C(=O)OC(C)(C)C)CC4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1
• InChI: InChI=1S/C31H32F3N7O4S/c1-19-5-7-23(8-6-19)46(43,44)41-18-25(24-13-22(31(32,33)34)17-36-27(24)41)26-21(14-35)16-38-28(39-26)37-15-20-9-11-40(12-10-20)29(42)45-30(2,3)4/h5-8,13,16-18,20H,9-12,15H2,1-4H3,(H,37,38,39)
• InChIKey: NJPXBVJVANQQIW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 143.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 90160936) is tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NCC4CCN(C(=O)OC(C)(C)C)CC4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1.

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

The InChIKey is NJPXBVJVANQQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O4S/c1-19-5-7-23(8-6-19)46(43,44)41-18-25(24-13-22(31(32,33)34)17-36-27(24)41)26-21(14-35)16-38-28(39-26)37-15-20-9-11-40(12-10-20)29(42)45-30(2,3)4/h5-8,13,16-18,20H,9-12,15H2,1-4H3,(H,37,38,39).

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

tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 655.70 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90160936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).