1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide

C50H60FN13O6 — CID 162726045

About 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide

1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 162726045) has the molecular formula C50H60FN13O6 and a molecular weight of 958.11 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide
• PubChem CID: 162726045
• Molecular Formula: C50H60FN13O6
• Molecular Weight: 958.11 g/mol
• Exact Mass: 957.48
• IUPAC Name: 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide
• SMILES: CCC1(C(=O)NC(C)C)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(C(=O)CC6(O)CCN(c7cc(OC)c(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C50H60FN13O6/c1-5-49(48(68)56-31(2)3)12-18-61(19-13-49)42-8-6-32(26-53-42)45-46-33(25-52)27-55-64(46)30-39(58-45)34-28-54-63(29-34)35-10-16-62(17-11-35)44(66)24-50(69)14-20-60(21-15-50)40-23-41(70-4)38(22-36(40)51)57-37-7-9-43(65)59-47(37)67/h6,8,22-23,26-31,35,37,57,69H,5,7,9-21,24H2,1-4H3,(H,56,68)(H,59,65,67)
• InChIKey: IKRHPSYEIJSWPO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 228.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.11
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide (CID 162726045) is 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide is CCC1(C(=O)NC(C)C)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(C(=O)CC6(O)CCN(c7cc(OC)c(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

The InChIKey is IKRHPSYEIJSWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60FN13O6/c1-5-49(48(68)56-31(2)3)12-18-61(19-13-49)42-8-6-32(26-53-42)45-46-33(25-52)27-55-64(46)30-39(58-45)34-28-54-63(29-34)35-10-16-62(17-11-35)44(66)24-50(69)14-20-60(21-15-50)40-23-41(70-4)38(22-36(40)51)57-37-7-9-43(65)59-47(37)67/h6,8,22-23,26-31,35,37,57,69H,5,7,9-21,24H2,1-4H3,(H,56,68)(H,59,65,67).

What are the key properties of 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 958.11 g/mol, XLogP of 5.00, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-cyano-6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 162726045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).