6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide

C39H39F2N9O4 — CID 169121055

About 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide

6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide (PubChem CID 169121055) has the molecular formula C39H39F2N9O4 and a molecular weight of 735.80 g/mol. Its IUPAC name is 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide
• PubChem CID: 169121055
• Molecular Formula: C39H39F2N9O4
• Molecular Weight: 735.80 g/mol
• Exact Mass: 735.31
• IUPAC Name: 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C#N)n7)ccc6n5)CC4)CC3(F)F)c21
• InChI: InChI=1S/C39H39F2N9O4/c1-47-35-28(5-3-7-32(35)50(38(47)54)33-14-15-34(51)45-37(33)53)29-16-17-48(22-39(29,40)41)20-23-8-11-27(12-9-23)49-21-24-18-25(10-13-30(24)46-49)44-36(52)31-6-2-4-26(19-42)43-31/h2-7,10,13,18,21,23,27,29,33H,8-9,11-12,14-17,20,22H2,1H3,(H,44,52)(H,45,51,53)
• InChIKey: TXWBIXFDNHASSG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 159.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.80
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide?

The IUPAC name of 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide (CID 169121055) is 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C#N)n7)ccc6n5)CC4)CC3(F)F)c21.

What is the InChIKey of 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide?

The InChIKey is TXWBIXFDNHASSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N9O4/c1-47-35-28(5-3-7-32(35)50(38(47)54)33-14-15-34(51)45-37(33)53)29-16-17-48(22-39(29,40)41)20-23-8-11-27(12-9-23)49-21-24-18-25(10-13-30(24)46-49)44-36(52)31-6-2-4-26(19-42)43-31/h2-7,10,13,18,21,23,27,29,33H,8-9,11-12,14-17,20,22H2,1H3,(H,44,52)(H,45,51,53).

What are the key properties of 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide?

6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide has a molecular weight of 735.80 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169121055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).