N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H45F3N8O5S — CID 176673989

About N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 176673989) has the molecular formula C41H45F3N8O5S and a molecular weight of 818.92 g/mol. Its IUPAC name is N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 176673989
• Molecular Formula: C41H45F3N8O5S
• Molecular Weight: 818.92 g/mol
• Exact Mass: 818.32
• IUPAC Name: N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC(C)(O)c1cc2nn(C3CCN(CC4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6S)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C41H45F3N8O5S/c1-40(2,57)27-20-29-24(19-30(27)46-36(54)28-6-4-8-33(45-28)41(42,43)44)22-51(48-29)25-13-15-49(16-14-25)21-23-11-17-50(18-12-23)31-7-3-5-26-35(31)38(56)52(39(26)58)32-9-10-34(53)47-37(32)55/h3-8,19-20,22-23,25,32,39,57-58H,9-18,21H2,1-2H3,(H,46,54)(H,47,53,55)
• InChIKey: GOOZGUMOLVTLFR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 153.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.92
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 176673989) is N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2nn(C3CCN(CC4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6S)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is GOOZGUMOLVTLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N8O5S/c1-40(2,57)27-20-29-24(19-30(27)46-36(54)28-6-4-8-33(45-28)41(42,43)44)22-51(48-29)25-13-15-49(16-14-25)21-23-11-17-50(18-12-23)31-7-3-5-26-35(31)38(56)52(39(26)58)32-9-10-34(53)47-37(32)55/h3-8,19-20,22-23,25,32,39,57-58H,9-18,21H2,1-2H3,(H,46,54)(H,47,53,55).

What are the key properties of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 818.92 g/mol, XLogP of 5.67, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1-sulfanyl-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 176673989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).