3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide

C38H43F2N9O4 — CID 177065411

About 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide

3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide (PubChem CID 177065411) has the molecular formula C38H43F2N9O4 and a molecular weight of 727.82 g/mol. Its IUPAC name is 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide
• PubChem CID: 177065411
• Molecular Formula: C38H43F2N9O4
• Molecular Weight: 727.82 g/mol
• Exact Mass: 727.34
• IUPAC Name: 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide
• SMILES: COc1cc2[nH]ncc2cc1C(=O)Nc1cnc2cccnn12.O=C1CCC(c2c(F)cc(N3CCN(CCC4CCCCC4)CC3)cc2F)C(=O)N1
• InChI: InChI=1S/C23H31F2N3O2.C15H12N6O2/c24-19-14-17(15-20(25)22(19)18-6-7-21(29)26-23(18)30)28-12-10-27(11-13-28)9-8-16-4-2-1-3-5-16;1-23-12-6-11-9(7-17-20-11)5-10(12)15(22)19-14-8-16-13-3-2-4-18-21(13)14/h14-16,18H,1-13H2,(H,26,29,30);2-8H,1H3,(H,17,20)(H,19,22)
• InChIKey: LSSHBBFGBHVQGZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.82
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide?

The IUPAC name of 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide (CID 177065411) is 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide?

The canonical SMILES for 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide is COc1cc2[nH]ncc2cc1C(=O)Nc1cnc2cccnn12.O=C1CCC(c2c(F)cc(N3CCN(CCC4CCCCC4)CC3)cc2F)C(=O)N1.

What is the InChIKey of 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide?

The InChIKey is LSSHBBFGBHVQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O2.C15H12N6O2/c24-19-14-17(15-20(25)22(19)18-6-7-21(29)26-23(18)30)28-12-10-27(11-13-28)9-8-16-4-2-1-3-5-16;1-23-12-6-11-9(7-17-20-11)5-10(12)15(22)19-14-8-16-13-3-2-4-18-21(13)14/h14-16,18H,1-13H2,(H,26,29,30);2-8H,1H3,(H,17,20)(H,19,22).

What are the key properties of 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide?

3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide has a molecular weight of 727.82 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione;N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 177065411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).