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

C49H58N12O3 — CID 162725485

IUPAC1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide
SMILESCCC1(C(=O)NC2CCC2)CCN(c2ccc(-c3nc(-c4cnn(C5CCC(N6CCC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C49H58N12O3/c1-2-49(48(64)55-37-4-3-5-37)20-24-59(25-21-49)43-16-8-34(27-51-43)45-46-35(26-50)28-53-61(46)31-42(56-45)36-29-52-60(30-36)40-13-11-39(12-14-40)58-22-18-33(19-23-58)32-6-9-38(10-7-32)54-41-15-17-44(62)57-47(41)63/h6-10,16,27-31,33,37,39-41,54H,2-5,11-15,17-25H2,1H3,(H,55,64)(H,57,62,63)/t39?,40?,41-/m0/s1
InChIKeyZRKRPSBQOYFBLR-OILUCNTLSA-N
MW863.08 g/mol
LogP6.77
Rot. Bonds11

About 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-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]phenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide (PubChem CID 162725485) has the molecular formula C49H58N12O3 and a molecular weight of 863.08 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide
PubChem CID162725485
Molecular FormulaC49H58N12O3
Molecular Weight863.08 g/mol
Exact Mass862.48
IUPAC Name1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide
SMILESCCC1(C(=O)NC2CCC2)CCN(c2ccc(-c3nc(-c4cnn(C5CCC(N6CCC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C49H58N12O3/c1-2-49(48(64)55-37-4-3-5-37)20-24-59(25-21-49)43-16-8-34(27-51-43)45-46-35(26-50)28-53-61(46)31-42(56-45)36-29-52-60(30-36)40-13-11-39(12-14-40)58-22-18-33(19-23-58)32-6-9-38(10-7-32)54-41-15-17-44(62)57-47(41)63/h6-10,16,27-31,33,37,39-41,54H,2-5,11-15,17-25H2,1H3,(H,55,64)(H,57,62,63)/t39?,40?,41-/m0/s1
InChIKeyZRKRPSBQOYFBLR-OILUCNTLSA-N
XLogP6.77
TPSA178.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.08
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide with MolForge

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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]phenyl]piperidin-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]phenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide (CID 162725485) is 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-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]phenyl]piperidin-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]phenyl]piperidin-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(N6CCC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7)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]phenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide?
The InChIKey is ZRKRPSBQOYFBLR-OILUCNTLSA-N. The full InChI is InChI=1S/C49H58N12O3/c1-2-49(48(64)55-37-4-3-5-37)20-24-59(25-21-49)43-16-8-34(27-51-43)45-46-35(26-50)28-53-61(46)31-42(56-45)36-29-52-60(30-36)40-13-11-39(12-14-40)58-22-18-33(19-23-58)32-6-9-38(10-7-32)54-41-15-17-44(62)57-47(41)63/h6-10,16,27-31,33,37,39-41,54H,2-5,11-15,17-25H2,1H3,(H,55,64)(H,57,62,63)/t39?,40?,41-/m0/s1.
What are the key properties of 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-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]phenyl]piperidin-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 863.08 g/mol, XLogP of 6.77, 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-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-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 162725485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).