tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate

C23H28F5N7O2 — CID 90466417

About tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 90466417) has the molecular formula C23H28F5N7O2 and a molecular weight of 529.51 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 90466417
• Molecular Formula: C23H28F5N7O2
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.22
• IUPAC Name: tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
• InChI: InChI=1S/C23H28F5N7O2/c1-21(2,3)37-20(36)35-10-8-14(12-35)30-19-33-17(15-5-4-6-16(31-15)23(26,27)28)32-18(34-19)29-13-7-9-22(24,25)11-13/h4-6,13-14H,7-12H2,1-3H3,(H2,29,30,32,33,34)
• InChIKey: MDGYQOGSIDPTTI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate (CID 90466417) is tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1.

What is the InChIKey of tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is MDGYQOGSIDPTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F5N7O2/c1-21(2,3)37-20(36)35-10-8-14(12-35)30-19-33-17(15-5-4-6-16(31-15)23(26,27)28)32-18(34-19)29-13-7-9-22(24,25)11-13/h4-6,13-14H,7-12H2,1-3H3,(H2,29,30,32,33,34).

What are the key properties of tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 529.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90466417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).