tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C30H32F3N7O3 — CID 86712347

About tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86712347) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 86712347
• Molecular Formula: C30H32F3N7O3
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.25
• IUPAC Name: tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1
• InChI: InChI=1S/C30H32F3N7O3/c1-28(2,3)43-27(42)39-14-10-21(11-15-39)40-18-20(16-36-40)37-26-35-17-23(30(31,32)33)24(38-26)9-8-19-6-4-5-7-22(19)29(12-13-29)25(34)41/h4-7,16-18,21H,10-15H2,1-3H3,(H2,34,41)(H,35,37,38)
• InChIKey: FCAJZERHHJASDV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 86712347) is tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is FCAJZERHHJASDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-28(2,3)43-27(42)39-14-10-21(11-15-39)40-18-20(16-36-40)37-26-35-17-23(30(31,32)33)24(38-26)9-8-19-6-4-5-7-22(19)29(12-13-29)25(34)41/h4-7,16-18,21H,10-15H2,1-3H3,(H2,34,41)(H,35,37,38).

What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 595.63 g/mol, XLogP of 4.92, 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-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86712347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).