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

C27H31F2N7O2 — CID 129255300

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

tert-butyl 2-[5-amino-4-cyano-3-[1-[[3-(difluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129255300) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-4-cyano-3-[1-[[3-(difluoromethyl)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-cyano-3-[1-[[3-(difluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 129255300
• Molecular Formula: C27H31F2N7O2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: tert-butyl 2-[5-amino-4-cyano-3-[1-[[3-(difluoromethyl)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(Cc5cccc(C(F)F)c5)c4)c(C#N)c3N)C2)C1
• InChI: InChI=1S/C27H31F2N7O2/c1-26(2,3)38-25(37)34-8-7-27(16-34)10-20(11-27)36-24(31)21(12-30)22(33-36)19-13-32-35(15-19)14-17-5-4-6-18(9-17)23(28)29/h4-6,9,13,15,20,23H,7-8,10-11,14,16,31H2,1-3H3
• InChIKey: BYHVHFGFFKVQAC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-amino-4-cyano-3-[1-[[3-(difluoromethyl)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-cyano-3-[1-[[3-(difluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 129255300) is tert-butyl 2-[5-amino-4-cyano-3-[1-[[3-(difluoromethyl)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-cyano-3-[1-[[3-(difluoromethyl)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-cyano-3-[1-[[3-(difluoromethyl)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(Cc5cccc(C(F)F)c5)c4)c(C#N)c3N)C2)C1.

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

The InChIKey is BYHVHFGFFKVQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O2/c1-26(2,3)38-25(37)34-8-7-27(16-34)10-20(11-27)36-24(31)21(12-30)22(33-36)19-13-32-35(15-19)14-17-5-4-6-18(9-17)23(28)29/h4-6,9,13,15,20,23H,7-8,10-11,14,16,31H2,1-3H3.

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

tert-butyl 2-[5-amino-4-cyano-3-[1-[[3-(difluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 5.15, 5 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-4-cyano-3-[1-[[3-(difluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129255300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).