5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide

C25H23ClF2N6O4 — CID 145350433

About 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide

5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide (PubChem CID 145350433) has the molecular formula C25H23ClF2N6O4 and a molecular weight of 544.95 g/mol. Its IUPAC name is 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide
• PubChem CID: 145350433
• Molecular Formula: C25H23ClF2N6O4
• Molecular Weight: 544.95 g/mol
• Exact Mass: 544.14
• IUPAC Name: 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide
• SMILES: NC(=O)c1n[nH]c2ccc(C(=O)N3CCC4(CC3)C(=O)N(CC(=O)NCC(F)F)c3cccc(Cl)c34)cc12
• InChI: InChI=1S/C25H23ClF2N6O4/c26-15-2-1-3-17-20(15)25(24(38)34(17)12-19(35)30-11-18(27)28)6-8-33(9-7-25)23(37)13-4-5-16-14(10-13)21(22(29)36)32-31-16/h1-5,10,18H,6-9,11-12H2,(H2,29,36)(H,30,35)(H,31,32)
• InChIKey: YBXUZOWIQJZRHO-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 141.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.95
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide (CID 145350433) is 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide is NC(=O)c1n[nH]c2ccc(C(=O)N3CCC4(CC3)C(=O)N(CC(=O)NCC(F)F)c3cccc(Cl)c34)cc12.

What is the InChIKey of 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide?

The InChIKey is YBXUZOWIQJZRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O4/c26-15-2-1-3-17-20(15)25(24(38)34(17)12-19(35)30-11-18(27)28)6-8-33(9-7-25)23(37)13-4-5-16-14(10-13)21(22(29)36)32-31-16/h1-5,10,18H,6-9,11-12H2,(H2,29,36)(H,30,35)(H,31,32).

What are the key properties of 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide?

5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide has a molecular weight of 544.95 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 145350433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).