4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide

C40H46N12O3 — CID 171406836

About 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide

4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 171406836) has the molecular formula C40H46N12O3 and a molecular weight of 742.89 g/mol. Its IUPAC name is 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 171406836
• Molecular Formula: C40H46N12O3
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.38
• IUPAC Name: 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC1CCC(CCN2CCN(c3ccc([C@@]4(C)CCC(=O)NC4=O)cn3)[C@@H](C)C2)CC1
• InChI: InChI=1S/C40H46N12O3/c1-25(18-41)47-33-17-35(52-37-29(21-46-52)16-28(19-42)20-45-37)44-23-32(33)38(54)48-31-7-4-27(5-8-31)11-13-50-14-15-51(26(2)24-50)34-9-6-30(22-43-34)40(3)12-10-36(53)49-39(40)55/h6,9,16-17,20-23,25-27,31H,4-5,7-8,10-15,24H2,1-3H3,(H,44,47)(H,48,54)(H,49,53,55)/t25-,26+,27?,31?,40-/m1/s1
• InChIKey: DBUPYXDQAVPAGA-IONGAJNTSA-N
• XLogP: 3.99
• TPSA: 197.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	3.99
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 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide (CID 171406836) is 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide is C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC1CCC(CCN2CCN(c3ccc([C@@]4(C)CCC(=O)NC4=O)cn3)[C@@H](C)C2)CC1.

What is the InChIKey of 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is DBUPYXDQAVPAGA-IONGAJNTSA-N. The full InChI is InChI=1S/C40H46N12O3/c1-25(18-41)47-33-17-35(52-37-29(21-46-52)16-28(19-42)20-45-37)44-23-32(33)38(54)48-31-7-4-27(5-8-31)11-13-50-14-15-51(26(2)24-50)34-9-6-30(22-43-34)40(3)12-10-36(53)49-39(40)55/h6,9,16-17,20-23,25-27,31H,4-5,7-8,10-15,24H2,1-3H3,(H,44,47)(H,48,54)(H,49,53,55)/t25-,26+,27?,31?,40-/m1/s1.

What are the key properties of 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide?

4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 742.89 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-cyanoethyl]amino]-6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-N-[4-[2-[(3S)-3-methyl-4-[5-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 171406836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).