3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

C69H79F3N14O7S — CID 170541317

About 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (PubChem CID 170541317) has the molecular formula C69H79F3N14O7S and a molecular weight of 1305.54 g/mol. Its IUPAC name is 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• PubChem CID: 170541317
• Molecular Formula: C69H79F3N14O7S
• Molecular Weight: 1305.54 g/mol
• Exact Mass: 1304.59
• IUPAC Name: 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• SMILES: CC(C)(O)c1cc2nc(C3CCC(CN4CC5(CC(CCNc6c(N7CC(N8CCC(c9ccc(Nc%10nc(N%11CCCCC%11)cnc%10C(N)=O)cc9)CC8)C7)ccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C69H79F3N14O7S/c1-67(2,93)47-29-50-53(30-49(47)78-62(89)48-7-6-8-54(77-48)69(70,71)72)94-64(79-50)43-11-9-39(10-12-43)34-82-37-68(38-82)31-40(32-68)21-24-74-58-51(18-17-46-57(58)66(92)86(65(46)91)52-19-20-56(87)81-63(52)90)85-35-45(36-85)83-27-22-42(23-28-83)41-13-15-44(16-14-41)76-61-59(60(73)88)75-33-55(80-61)84-25-4-3-5-26-84/h6-8,13-18,29-30,33,39-40,42-43,45,52,74,93H,3-5,9-12,19-28,31-32,34-38H2,1-2H3,(H2,73,88)(H,76,80)(H,78,89)(H,81,87,90)
• InChIKey: CRCZHSGAAGEHHP-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 264.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.54
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (CID 170541317) is 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is CC(C)(O)c1cc2nc(C3CCC(CN4CC5(CC(CCNc6c(N7CC(N8CCC(c9ccc(Nc%10nc(N%11CCCCC%11)cnc%10C(N)=O)cc9)CC8)C7)ccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The InChIKey is CRCZHSGAAGEHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H79F3N14O7S/c1-67(2,93)47-29-50-53(30-49(47)78-62(89)48-7-6-8-54(77-48)69(70,71)72)94-64(79-50)43-11-9-39(10-12-43)34-82-37-68(38-82)31-40(32-68)21-24-74-58-51(18-17-46-57(58)66(92)86(65(46)91)52-19-20-56(87)81-63(52)90)85-35-45(36-85)83-27-22-42(23-28-83)41-13-15-44(16-14-41)76-61-59(60(73)88)75-33-55(80-61)84-25-4-3-5-26-84/h6-8,13-18,29-30,33,39-40,42-43,45,52,74,93H,3-5,9-12,19-28,31-32,34-38H2,1-2H3,(H2,73,88)(H,76,80)(H,78,89)(H,81,87,90).

What are the key properties of 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide has a molecular weight of 1305.54 g/mol, XLogP of 9.77, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[[4-[5-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1,3-benzothiazol-2-yl]cyclohexyl]methyl]-2-azaspiro[3.3]heptan-6-yl]ethylamino]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 170541317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).