tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C27H31F4N7O3 — CID 129255382

About tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129255382) has the molecular formula C27H31F4N7O3 and a molecular weight of 577.58 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 129255382
• Molecular Formula: C27H31F4N7O3
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.24
• IUPAC Name: tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(F)ccc5C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1
• InChI: InChI=1S/C27H31F4N7O3/c1-25(2,3)41-24(40)36-7-6-26(14-36)9-18(10-26)38-22(32)20(23(33)39)21(35-38)16-11-34-37(13-16)12-15-8-17(28)4-5-19(15)27(29,30)31/h4-5,8,11,13,18H,6-7,9-10,12,14,32H2,1-3H3,(H2,33,39)
• InChIKey: FJQQXMRUJOWZPH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 129255382) is tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(F)ccc5C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1.

What is the InChIKey of tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is FJQQXMRUJOWZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N7O3/c1-25(2,3)41-24(40)36-7-6-26(14-36)9-18(10-26)38-22(32)20(23(33)39)21(35-38)16-11-34-37(13-16)12-15-8-17(28)4-5-19(15)27(29,30)31/h4-5,8,11,13,18H,6-7,9-10,12,14,32H2,1-3H3,(H2,33,39).

What are the key properties of tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 577.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129255382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).