6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide

C43H49N11O4 — CID 171406634

About 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide

6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 171406634) has the molecular formula C43H49N11O4 and a molecular weight of 783.94 g/mol. Its IUPAC name is 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 171406634
• Molecular Formula: C43H49N11O4
• Molecular Weight: 783.94 g/mol
• Exact Mass: 783.40
• IUPAC Name: 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: C[C@H](C1CCC(NC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC2CCCC2)CC1)N1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
• InChI: InChI=1S/C43H49N11O4/c1-26(51-14-16-52(17-15-51)33-11-8-29-25-53(43(58)34(29)19-33)37-12-13-39(55)50-42(37)57)28-6-9-32(10-7-28)49-41(56)35-24-45-38(20-36(35)48-31-4-2-3-5-31)54-40-30(23-47-54)18-27(21-44)22-46-40/h8,11,18-20,22-24,26,28,31-32,37H,2-7,9-10,12-17,25H2,1H3,(H,45,48)(H,49,56)(H,50,55,57)/t26-,28?,32?,37?/m1/s1
• InChIKey: LOXJPVDCEPJKNC-ZCKTXCEBSA-N
• XLogP: 4.30
• TPSA: 181.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.94
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide (CID 171406634) is 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide is C[C@H](C1CCC(NC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC2CCCC2)CC1)N1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.

What is the InChIKey of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is LOXJPVDCEPJKNC-ZCKTXCEBSA-N. The full InChI is InChI=1S/C43H49N11O4/c1-26(51-14-16-52(17-15-51)33-11-8-29-25-53(43(58)34(29)19-33)37-12-13-39(55)50-42(37)57)28-6-9-32(10-7-28)49-41(56)35-24-45-38(20-36(35)48-31-4-2-3-5-31)54-40-30(23-47-54)18-27(21-44)22-46-40/h8,11,18-20,22-24,26,28,31-32,37H,2-7,9-10,12-17,25H2,1H3,(H,45,48)(H,49,56)(H,50,55,57)/t26-,28?,32?,37?/m1/s1.

What are the key properties of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?

6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 783.94 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-(cyclopentylamino)-N-[4-[(1R)-1-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 171406634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).