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

IUPAC1-[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
SMILESCCC1(CCN(CC1)C2=NC=C(C=C2)C3=NC(=CN4C3=C(C=N4)C#N)C5=CN(N=C5)C6CCC(CC6)N7CCN(CC7)C8=C(C=C(C(=C8)OC)N[C@H]9CCC(=O)NC9=O)F)C(=O)NC1CCC1
InChIInChI=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
InChIKeyPOFIITAVHJNERH-TWZUCGTKSA-N
MW912.10 g/mol
LogP4.30
Rot. Bonds12

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 912.10 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 Name1-[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 CID162725826
Molecular FormulaC49H58FN13O4
Molecular Weight912.10 g/mol
Exact Mass911.47
IUPAC Name1-[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
SMILESCCC1(CCN(CC1)C2=NC=C(C=C2)C3=NC(=CN4C3=C(C=N4)C#N)C5=CN(N=C5)C6CCC(CC6)N7CCN(CC7)C8=C(C=C(C(=C8)OC)N[C@H]9CCC(=O)NC9=O)F)C(=O)NC1CCC1
InChIInChI=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
InChIKeyPOFIITAVHJNERH-TWZUCGTKSA-N
XLogP4.30
TPSA191.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms67
Complexity1780

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.10
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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]-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 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]-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(CCN(CC1)C2=NC=C(C=C2)C3=NC(=CN4C3=C(C=N4)C#N)C5=CN(N=C5)C6CCC(CC6)N7CCN(CC7)C8=C(C=C(C(=C8)OC)N[C@H]9CCC(=O)NC9=O)F)C(=O)NC1CCC1.
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 912.10 g/mol, XLogP of 4.30, 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-[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).