tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate

C30H31F3N8O2 — CID 25020702

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

tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate (PubChem CID 25020702) has the molecular formula C30H31F3N8O2 and a molecular weight of 592.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 25020702
• Molecular Formula: C30H31F3N8O2
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.25
• IUPAC Name: tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate
• SMILES: CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C30H31F3N8O2/c1-18(19-5-7-22(8-6-19)40-9-11-41(12-10-40)28(42)43-29(2,3)4)38-27-37-15-20(14-34)25(39-27)24-17-36-26-23(24)13-21(16-35-26)30(31,32)33/h5-8,13,15-18H,9-12H2,1-4H3,(H,35,36)(H,37,38,39)
• InChIKey: ZSDREGRJTOMYQB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 123.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate (CID 25020702) is tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.

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

The InChIKey is ZSDREGRJTOMYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O2/c1-18(19-5-7-22(8-6-19)40-9-11-41(12-10-40)28(42)43-29(2,3)4)38-27-37-15-20(14-34)25(39-27)24-17-36-26-23(24)13-21(16-35-26)30(31,32)33/h5-8,13,15-18H,9-12H2,1-4H3,(H,35,36)(H,37,38,39).

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

tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate has a molecular weight of 592.63 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 25020702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).