N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide

C45H43N11O4S — CID 170163919

About N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide

N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide (PubChem CID 170163919) has the molecular formula C45H43N11O4S and a molecular weight of 833.98 g/mol. Its IUPAC name is N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 170163919
• Molecular Formula: C45H43N11O4S
• Molecular Weight: 833.98 g/mol
• Exact Mass: 833.32
• IUPAC Name: N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide
• SMILES: CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CCC(NC(=O)C3CCN(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)CC2)s1
• InChI: InChI=1S/C45H43N11O4S/c1-47-34-20-37(55-18-15-28-19-25(21-46)22-49-40(28)55)48-23-33(34)44-53-52-43(61-44)27-5-8-30(9-6-27)50-41(58)26-13-16-54(17-14-26)24-29-7-10-35-39-31(29)3-2-4-32(39)45(60)56(35)36-11-12-38(57)51-42(36)59/h2-4,7,10,15,18-20,22-23,26-27,30,36H,5-6,8-9,11-14,16-17,24H2,1H3,(H,47,48)(H,50,58)(H,51,57,59)
• InChIKey: QMFWIJBDBFCIDI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 191.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.98
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide (CID 170163919) is N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide is CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CCC(NC(=O)C3CCN(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)CC2)s1.

What is the InChIKey of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide?

The InChIKey is QMFWIJBDBFCIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N11O4S/c1-47-34-20-37(55-18-15-28-19-25(21-46)22-49-40(28)55)48-23-33(34)44-53-52-43(61-44)27-5-8-30(9-6-27)50-41(58)26-13-16-54(17-14-26)24-29-7-10-35-39-31(29)3-2-4-32(39)45(60)56(35)36-11-12-38(57)51-42(36)59/h2-4,7,10,15,18-20,22-23,26-27,30,36H,5-6,8-9,11-14,16-17,24H2,1H3,(H,47,48)(H,50,58)(H,51,57,59).

What are the key properties of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide?

N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide has a molecular weight of 833.98 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 170163919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).