tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate

C26H26BrF3N6O2 — CID 172762184

About tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 172762184) has the molecular formula C26H26BrF3N6O2 and a molecular weight of 591.43 g/mol. Its IUPAC name is tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 172762184
• Molecular Formula: C26H26BrF3N6O2
• Molecular Weight: 591.43 g/mol
• Exact Mass: 590.13
• IUPAC Name: tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC2CNc2ncc(C(F)(F)F)c(-c3c[nH]c4c(Br)c(C#N)ccc34)n2)C1
• InChI: InChI=1S/C26H26BrF3N6O2/c1-24(2,3)38-23(37)36-7-6-25(13-36)8-15(25)10-33-22-34-12-18(26(28,29)30)20(35-22)17-11-32-21-16(17)5-4-14(9-31)19(21)27/h4-5,11-12,15,32H,6-8,10,13H2,1-3H3,(H,33,34,35)
• InChIKey: LVIVJXFIMPTOME-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 106.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.43
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 172762184) is tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2CNc2ncc(C(F)(F)F)c(-c3c[nH]c4c(Br)c(C#N)ccc34)n2)C1.

What is the InChIKey of tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is LVIVJXFIMPTOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF3N6O2/c1-24(2,3)38-23(37)36-7-6-25(13-36)8-15(25)10-33-22-34-12-18(26(28,29)30)20(35-22)17-11-32-21-16(17)5-4-14(9-31)19(21)27/h4-5,11-12,15,32H,6-8,10,13H2,1-3H3,(H,33,34,35).

What are the key properties of tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 591.43 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[4-(7-bromo-6-cyano-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 172762184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).