3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C42H46F2N10O4 — CID 170436470

IUPAC3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)(O)c1cc2nn(C3CCC(N4CCN(CCNc5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
InChIInChI=1S/C42H46F2N10O4/c1-42(2,58)32-21-35-26(18-36(32)48-41(57)37-9-7-30-17-25(22-45)23-47-54(30)37)24-53(50-35)29-5-3-28(4-6-29)52-15-13-51(14-16-52)12-11-46-27-19-33(43)39(34(44)20-27)31-8-10-38(55)49-40(31)56/h7,9,17-21,23-24,28-29,31,46,58H,3-6,8,10-16H2,1-2H3,(H,48,57)(H,49,55,56)
InChIKeySMOJIAQLKWKFQN-UHFFFAOYSA-N
MW792.89 g/mol
LogP5.05
Rot. Bonds10

About 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436470) has the molecular formula C42H46F2N10O4 and a molecular weight of 792.89 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID170436470
Molecular FormulaC42H46F2N10O4
Molecular Weight792.89 g/mol
Exact Mass792.37
IUPAC Name3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)(O)c1cc2nn(C3CCC(N4CCN(CCNc5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
InChIInChI=1S/C42H46F2N10O4/c1-42(2,58)32-21-35-26(18-36(32)48-41(57)37-9-7-30-17-25(22-45)23-47-54(30)37)24-53(50-35)29-5-3-28(4-6-29)52-15-13-51(14-16-52)12-11-46-27-19-33(43)39(34(44)20-27)31-8-10-38(55)49-40(31)56/h7,9,17-21,23-24,28-29,31,46,58H,3-6,8,10-16H2,1-2H3,(H,48,57)(H,49,55,56)
InChIKeySMOJIAQLKWKFQN-UHFFFAOYSA-N
XLogP5.05
TPSA172.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436470) is 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CC(C)(O)c1cc2nn(C3CCC(N4CCN(CCNc5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12.
What is the InChIKey of 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is SMOJIAQLKWKFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N10O4/c1-42(2,58)32-21-35-26(18-36(32)48-41(57)37-9-7-30-17-25(22-45)23-47-54(30)37)24-53(50-35)29-5-3-28(4-6-29)52-15-13-51(14-16-52)12-11-46-27-19-33(43)39(34(44)20-27)31-8-10-38(55)49-40(31)56/h7,9,17-21,23-24,28-29,31,46,58H,3-6,8,10-16H2,1-2H3,(H,48,57)(H,49,55,56).
What are the key properties of 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 792.89 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluoroanilino]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 170436470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).