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

C32H33F3N6O3 — CID 86712348

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

tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 86712348) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 86712348
• Molecular Formula: C32H33F3N6O3
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.26
• IUPAC Name: tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1
• InChI: InChI=1S/C32H33F3N6O3/c1-30(2,3)44-29(43)41-16-12-21(13-17-41)25-11-9-22(18-37-25)39-28-38-19-24(32(33,34)35)26(40-28)10-8-20-6-4-5-7-23(20)31(14-15-31)27(36)42/h4-7,9,11,18-19,21H,12-17H2,1-3H3,(H2,36,42)(H,38,39,40)
• InChIKey: LSWXWUKTVXXUFF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (CID 86712348) is tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.

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

The InChIKey is LSWXWUKTVXXUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-30(2,3)44-29(43)41-16-12-21(13-17-41)25-11-9-22(18-37-25)39-28-38-19-24(32(33,34)35)26(40-28)10-8-20-6-4-5-7-23(20)31(14-15-31)27(36)42/h4-7,9,11,18-19,21H,12-17H2,1-3H3,(H2,36,42)(H,38,39,40).

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

tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 606.65 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).