5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide

C26H29F3N6O3 — CID 70673648

About 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide

5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide (PubChem CID 70673648) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide
• PubChem CID: 70673648
• Molecular Formula: C26H29F3N6O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.23
• IUPAC Name: 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide
• SMILES: CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]nc(C(=O)NCC(F)(F)F)c4c3)CC1)C2
• InChI: InChI=1S/C26H29F3N6O3/c1-24(2,3)35-13-16-11-25(12-19(36)20(16)33-35)6-8-34(9-7-25)23(38)15-4-5-18-17(10-15)21(32-31-18)22(37)30-14-26(27,28)29/h4-5,10,13H,6-9,11-12,14H2,1-3H3,(H,30,37)(H,31,32)
• InChIKey: YZVVJMTXHWVPPW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide?

The IUPAC name of 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide (CID 70673648) is 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide?

The canonical SMILES for 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide is CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]nc(C(=O)NCC(F)(F)F)c4c3)CC1)C2.

What is the InChIKey of 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide?

The InChIKey is YZVVJMTXHWVPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-24(2,3)35-13-16-11-25(12-19(36)20(16)33-35)6-8-34(9-7-25)23(38)15-4-5-18-17(10-15)21(32-31-18)22(37)30-14-26(27,28)29/h4-5,10,13H,6-9,11-12,14H2,1-3H3,(H,30,37)(H,31,32).

What are the key properties of 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide?

5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-N-(2,2,2-trifluoroethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 70673648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).