1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide

C47H53F2N13O3 — CID 162725443

About 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide

1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide (PubChem CID 162725443) has the molecular formula C47H53F2N13O3 and a molecular weight of 886.02 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide
• PubChem CID: 162725443
• Molecular Formula: C47H53F2N13O3
• Molecular Weight: 886.02 g/mol
• Exact Mass: 885.44
• IUPAC Name: 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide
• SMILES: CCC1(C(=O)NC2CCC2)CCN(c2ccc(-c3nc(-c4cnn(C5CC(F)(CN6CCN(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)C5)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C47H53F2N13O3/c1-2-46(45(65)55-33-4-3-5-33)12-14-60(15-13-46)40-10-6-30(24-51-40)42-43-31(23-50)25-53-62(43)28-38(56-42)32-26-52-61(27-32)35-21-47(49,22-35)29-58-16-18-59(19-17-58)39-9-7-34(20-36(39)48)54-37-8-11-41(63)57-44(37)64/h6-7,9-10,20,24-28,33,35,37,54H,2-5,8,11-19,21-22,29H2,1H3,(H,55,65)(H,57,63,64)/t35?,37-,47?/m0/s1
• InChIKey: KOQOIBLNAJSAQP-OYAMKOATSA-N
• XLogP: 5.41
• TPSA: 181.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.02
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide?

The IUPAC name of 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide (CID 162725443) is 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide is CCC1(C(=O)NC2CCC2)CCN(c2ccc(-c3nc(-c4cnn(C5CC(F)(CN6CCN(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)C5)c4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide?

The InChIKey is KOQOIBLNAJSAQP-OYAMKOATSA-N. The full InChI is InChI=1S/C47H53F2N13O3/c1-2-46(45(65)55-33-4-3-5-33)12-14-60(15-13-46)40-10-6-30(24-51-40)42-43-31(23-50)25-53-62(43)28-38(56-42)32-26-52-61(27-32)35-21-47(49,22-35)29-58-16-18-59(19-17-58)39-9-7-34(20-36(39)48)54-37-8-11-41(63)57-44(37)64/h6-7,9-10,20,24-28,33,35,37,54H,2-5,8,11-19,21-22,29H2,1H3,(H,55,65)(H,57,63,64)/t35?,37-,47?/m0/s1.

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

1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide has a molecular weight of 886.02 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-cyano-6-[1-[3-[[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]-3-fluorocyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 162725443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).