tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate

C48H58FN13O6 — CID 168856841

IUPACtert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C3CCC(n4cc(-c5cn6ncc(C#N)c6c(-c6ccc(N7C[C@H](CO)N(C(=O)OC(C)(C)C)[C@@H](C)C7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O
InChIInChI=1S/C48H58FN13O6/c1-29-24-59(26-35(28-63)62(29)47(66)68-48(2,3)4)42-12-6-30(21-51-42)44-45-31(20-50)22-53-61(45)27-39(55-44)32-23-52-60(25-32)34-9-7-33(8-10-34)57-14-16-58(17-15-57)40-19-41(67-5)38(18-36(40)49)54-37-11-13-43(64)56-46(37)65/h6,12,18-19,21-23,25,27,29,33-35,37,54,63H,7-11,13-17,24,26,28H2,1-5H3,(H,56,64,65)/t29-,33?,34?,35+,37?/m0/s1
InChIKeyXSMOJMFLOVIHAQ-UGXQVRMCSA-N
MW932.07 g/mol
LogP5.00
Rot. Bonds10

About tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate (PubChem CID 168856841) has the molecular formula C48H58FN13O6 and a molecular weight of 932.07 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate
PubChem CID168856841
Molecular FormulaC48H58FN13O6
Molecular Weight932.07 g/mol
Exact Mass931.46
IUPAC Nametert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C3CCC(n4cc(-c5cn6ncc(C#N)c6c(-c6ccc(N7C[C@H](CO)N(C(=O)OC(C)(C)C)[C@@H](C)C7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O
InChIInChI=1S/C48H58FN13O6/c1-29-24-59(26-35(28-63)62(29)47(66)68-48(2,3)4)42-12-6-30(21-51-42)44-45-31(20-50)22-53-61(45)27-39(55-44)32-23-52-60(25-32)34-9-7-33(8-10-34)57-14-16-58(17-15-57)40-19-41(67-5)38(18-36(40)49)54-37-11-13-43(64)56-46(37)65/h6,12,18-19,21-23,25,27,29,33-35,37,54,63H,7-11,13-17,24,26,28H2,1-5H3,(H,56,64,65)/t29-,33?,34?,35+,37?/m0/s1
InChIKeyXSMOJMFLOVIHAQ-UGXQVRMCSA-N
XLogP5.00
TPSA211.61 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.07
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate (CID 168856841) is tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate is COc1cc(N2CCN(C3CCC(n4cc(-c5cn6ncc(C#N)c6c(-c6ccc(N7C[C@H](CO)N(C(=O)OC(C)(C)C)[C@@H](C)C7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate?
The InChIKey is XSMOJMFLOVIHAQ-UGXQVRMCSA-N. The full InChI is InChI=1S/C48H58FN13O6/c1-29-24-59(26-35(28-63)62(29)47(66)68-48(2,3)4)42-12-6-30(21-51-42)44-45-31(20-50)22-53-61(45)27-39(55-44)32-23-52-60(25-32)34-9-7-33(8-10-34)57-14-16-58(17-15-57)40-19-41(67-5)38(18-36(40)49)54-37-11-13-43(64)56-46(37)65/h6,12,18-19,21-23,25,27,29,33-35,37,54,63H,7-11,13-17,24,26,28H2,1-5H3,(H,56,64,65)/t29-,33?,34?,35+,37?/m0/s1.
What are the key properties of tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate has a molecular weight of 932.07 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-[5-[3-cyano-6-[1-[4-[4-[4-[(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]-2-(hydroxymethyl)-6-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168856841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).