4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid

C29H30F3N5O4 — CID 56948614

About 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid

4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid (PubChem CID 56948614) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid
• PubChem CID: 56948614
• Molecular Formula: C29H30F3N5O4
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.22
• IUPAC Name: 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid
• SMILES: CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc(-c4ccc(C(=O)O)cc4)nc3NCC(F)(F)F)CC1)C2
• InChI: InChI=1S/C29H30F3N5O4/c1-17(2)37-24-20(15-34-37)13-28(14-23(24)38)9-11-36(12-10-28)26(39)21-7-8-22(35-25(21)33-16-29(30,31)32)18-3-5-19(6-4-18)27(40)41/h3-8,15,17H,9-14,16H2,1-2H3,(H,33,35)(H,40,41)
• InChIKey: BMAWWSNROOOAHU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid?

The IUPAC name of 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid (CID 56948614) is 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid.

What is the SMILES notation for 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid?

The canonical SMILES for 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid is CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc(-c4ccc(C(=O)O)cc4)nc3NCC(F)(F)F)CC1)C2.

What is the InChIKey of 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid?

The InChIKey is BMAWWSNROOOAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-17(2)37-24-20(15-34-37)13-28(14-23(24)38)9-11-36(12-10-28)26(39)21-7-8-22(35-25(21)33-16-29(30,31)32)18-3-5-19(6-4-18)27(40)41/h3-8,15,17H,9-14,16H2,1-2H3,(H,33,35)(H,40,41).

What are the key properties of 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid?

4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid has a molecular weight of 569.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-6-(2,2,2-trifluoroethylamino)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 56948614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).