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

C27H31F3N8O — CID 135298672

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

2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide (PubChem CID 135298672) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is 2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide
• PubChem CID: 135298672
• Molecular Formula: C27H31F3N8O
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.26
• IUPAC Name: 2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide
• SMILES: CC(C)(C)NC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5)c4)c(C#N)c3N)C2)C1
• InChI: InChI=1S/C27H31F3N8O/c1-25(2,3)34-24(39)36-8-7-26(16-36)10-20(11-26)38-23(32)21(12-31)22(35-38)18-13-33-37(15-18)14-17-5-4-6-19(9-17)27(28,29)30/h4-6,9,13,15,20H,7-8,10-11,14,16,32H2,1-3H3,(H,34,39)
• InChIKey: BPYOSMLJAJGWHN-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide (CID 135298672) is 2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide.

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

The canonical SMILES for 2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide is CC(C)(C)NC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5)c4)c(C#N)c3N)C2)C1.

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

The InChIKey is BPYOSMLJAJGWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O/c1-25(2,3)34-24(39)36-8-7-26(16-36)10-20(11-26)38-23(32)21(12-31)22(35-38)18-13-33-37(15-18)14-17-5-4-6-19(9-17)27(28,29)30/h4-6,9,13,15,20H,7-8,10-11,14,16,32H2,1-3H3,(H,34,39).

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

2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide is sourced from PubChem (CID 135298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).