1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide

C50H59FN12O3 — CID 162726177

About 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide

1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide (PubChem CID 162726177) has the molecular formula C50H59FN12O3 and a molecular weight of 895.10 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide
• PubChem CID: 162726177
• Molecular Formula: C50H59FN12O3
• Molecular Weight: 895.10 g/mol
• Exact Mass: 894.48
• IUPAC Name: 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide
• SMILES: CCC1(C(=O)NC2CCCC2)CCN(c2ccc(-c3nc(-c4cnn(C5CCC(N6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C50H59FN12O3/c1-2-50(49(66)57-36-5-3-4-6-36)19-23-61(24-20-50)44-15-7-33(27-53-44)46-47-34(26-52)28-55-63(47)31-43(58-46)35-29-54-62(30-35)39-11-9-38(10-12-39)60-21-17-32(18-22-60)40-13-8-37(25-41(40)51)56-42-14-16-45(64)59-48(42)65/h7-8,13,15,25,27-32,36,38-39,42,56H,2-6,9-12,14,16-24H2,1H3,(H,57,66)(H,59,64,65)
• InChIKey: LJUGSAWGLWXTQW-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 178.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.10
LogP ≤ 5	7.30
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 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide?

The IUPAC name of 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide (CID 162726177) is 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide?

The canonical SMILES for 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide is CCC1(C(=O)NC2CCCC2)CCN(c2ccc(-c3nc(-c4cnn(C5CCC(N6CCC(c7ccc(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-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide?

The InChIKey is LJUGSAWGLWXTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59FN12O3/c1-2-50(49(66)57-36-5-3-4-6-36)19-23-61(24-20-50)44-15-7-33(27-53-44)46-47-34(26-52)28-55-63(47)31-43(58-46)35-29-54-62(30-35)39-11-9-38(10-12-39)60-21-17-32(18-22-60)40-13-8-37(25-41(40)51)56-42-14-16-45(64)59-48(42)65/h7-8,13,15,25,27-32,36,38-39,42,56H,2-6,9-12,14,16-24H2,1H3,(H,57,66)(H,59,64,65).

What are the key properties of 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide?

1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide has a molecular weight of 895.10 g/mol, XLogP of 7.30, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-cyano-6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclopentyl-4-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 162726177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).