1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide

C52H57F2N13O5 — CID 174118025

About 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide

1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide (PubChem CID 174118025) has the molecular formula C52H57F2N13O5 and a molecular weight of 982.11 g/mol. Its IUPAC name is 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide
• PubChem CID: 174118025
• Molecular Formula: C52H57F2N13O5
• Molecular Weight: 982.11 g/mol
• Exact Mass: 981.46
• IUPAC Name: 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide
• SMILES: CCC1(C(=O)Nc2ccc(F)cc2)CCN(c2ccc(-c3nc(C(=CN)/C=N/C4CCN(C(=O)CC5(O)CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C52H57F2N13O5/c1-2-51(50(71)61-38-6-4-36(53)5-7-38)15-21-65(22-16-51)44-11-3-33(29-58-44)47-48-35(28-56)31-59-67(48)32-42(62-47)34(27-55)30-57-37-13-19-66(20-14-37)46(69)26-52(72)17-23-64(24-18-52)43-10-8-39(25-40(43)54)60-41-9-12-45(68)63-49(41)70/h3-8,10-11,25,27,29-32,37,41,60,72H,2,9,12-24,26,55H2,1H3,(H,61,71)(H,63,68,70)/b34-27?,57-30+
• InChIKey: AQCBAACAPXCXIE-PGAXTIKJSA-N
• XLogP: 5.58
• TPSA: 239.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.11
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide?

The IUPAC name of 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide (CID 174118025) is 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide is CCC1(C(=O)Nc2ccc(F)cc2)CCN(c2ccc(-c3nc(C(=CN)/C=N/C4CCN(C(=O)CC5(O)CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide?

The InChIKey is AQCBAACAPXCXIE-PGAXTIKJSA-N. The full InChI is InChI=1S/C52H57F2N13O5/c1-2-51(50(71)61-38-6-4-36(53)5-7-38)15-21-65(22-16-51)44-11-3-33(29-58-44)47-48-35(28-56)31-59-67(48)32-42(62-47)34(27-55)30-57-37-13-19-66(20-14-37)46(69)26-52(72)17-23-64(24-18-52)43-10-8-39(25-40(43)54)60-41-9-12-45(68)63-49(41)70/h3-8,10-11,25,27,29-32,37,41,60,72H,2,9,12-24,26,55H2,1H3,(H,61,71)(H,63,68,70)/b34-27?,57-30+.

What are the key properties of 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide?

1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 982.11 g/mol, XLogP of 5.58, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-[1-amino-3-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]iminoprop-1-en-2-yl]-3-cyanopyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 174118025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).