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

C27H29ClF3N7O2 — CID 129255304

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

tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129255304) has the molecular formula C27H29ClF3N7O2 and a molecular weight of 576.02 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 129255304
• Molecular Formula: C27H29ClF3N7O2
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.20
• IUPAC Name: tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccc(Cl)c(C(F)(F)F)c5)c4)c(C#N)c3N)C2)C1
• InChI: InChI=1S/C27H29ClF3N7O2/c1-25(2,3)40-24(39)36-7-6-26(15-36)9-18(10-26)38-23(33)19(11-32)22(35-38)17-12-34-37(14-17)13-16-4-5-21(28)20(8-16)27(29,30)31/h4-5,8,12,14,18H,6-7,9-10,13,15,33H2,1-3H3
• InChIKey: GXDCBTDBAMHMBV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 129255304) is tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

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

The canonical SMILES for tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccc(Cl)c(C(F)(F)F)c5)c4)c(C#N)c3N)C2)C1.

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

The InChIKey is GXDCBTDBAMHMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O2/c1-25(2,3)40-24(39)36-7-6-26(15-36)9-18(10-26)38-23(33)19(11-32)22(35-38)17-12-34-37(14-17)13-16-4-5-21(28)20(8-16)27(29,30)31/h4-5,8,12,14,18H,6-7,9-10,13,15,33H2,1-3H3.

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

tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 576.02 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129255304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).