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

C24H28F3N7O2 — CID 71084985

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

tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 71084985) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-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-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 71084985
• Molecular Formula: C24H28F3N7O2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.23
• IUPAC Name: tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CNc2ncc(C#N)c(C3CNc4ncc(C(F)(F)F)cc43)n2)CC1
• InChI: InChI=1S/C24H28F3N7O2/c1-23(2,3)36-22(35)34-6-4-14(5-7-34)10-31-21-32-11-15(9-28)19(33-21)18-13-30-20-17(18)8-16(12-29-20)24(25,26)27/h8,11-12,14,18H,4-7,10,13H2,1-3H3,(H,29,30)(H,31,32,33)
• InChIKey: GWZCYGVPQZABJU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-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-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 71084985) is tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-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-[5-(trifluoromethyl)-2,3-dihydro-1H-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-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ncc(C#N)c(C3CNc4ncc(C(F)(F)F)cc43)n2)CC1.

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

The InChIKey is GWZCYGVPQZABJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-23(2,3)36-22(35)34-6-4-14(5-7-34)10-31-21-32-11-15(9-28)19(33-21)18-13-30-20-17(18)8-16(12-29-20)24(25,26)27/h8,11-12,14,18H,4-7,10,13H2,1-3H3,(H,29,30)(H,31,32,33).

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

tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 503.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71084985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).