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

C49H58FN13O4 — CID 162725826

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

1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide (PubChem CID 162725826) has the molecular formula C49H58FN13O4 and a molecular weight of 912.09 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]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-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide
• PubChem CID: 162725826
• Molecular Formula: C49H58FN13O4
• Molecular Weight: 912.09 g/mol
• Exact Mass: 911.47
• IUPAC Name: 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]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(C5CCC(N6CCN(c7cc(OC)c(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C49H58FN13O4/c1-3-49(48(66)55-34-5-4-6-34)15-17-61(18-16-49)43-13-7-31(26-52-43)45-46-32(25-51)27-54-63(46)30-40(57-45)33-28-53-62(29-33)36-10-8-35(9-11-36)59-19-21-60(22-20-59)41-24-42(67-2)39(23-37(41)50)56-38-12-14-44(64)58-47(38)65/h7,13,23-24,26-30,34-36,38,56H,3-6,8-12,14-22H2,1-2H3,(H,55,66)(H,58,64,65)/t35?,36?,38-/m0/s1
• InChIKey: POFIITAVHJNERH-TWZUCGTKSA-N
• XLogP: 5.86
• TPSA: 190.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.09
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]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-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide (CID 162725826) is 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]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-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]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-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]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(C5CCC(N6CCN(c7cc(OC)c(N[C@H]8CCC(=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-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide?

The InChIKey is POFIITAVHJNERH-TWZUCGTKSA-N. The full InChI is InChI=1S/C49H58FN13O4/c1-3-49(48(66)55-34-5-4-6-34)15-17-61(18-16-49)43-13-7-31(26-52-43)45-46-32(25-51)27-54-63(46)30-40(57-45)33-28-53-62(29-33)36-10-8-35(9-11-36)59-19-21-60(22-20-59)41-24-42(67-2)39(23-37(41)50)56-38-12-14-44(64)58-47(38)65/h7,13,23-24,26-30,34-36,38,56H,3-6,8-12,14-22H2,1-2H3,(H,55,66)(H,58,64,65)/t35?,36?,38-/m0/s1.

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

1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide has a molecular weight of 912.09 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 162725826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).