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

C42H45F2N9O4 — CID 170436466

IUPAC3-cyano-N-[2-[4-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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(CCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
InChIInChI=1S/C42H45F2N9O4/c1-42(2,57)32-21-35-27(20-36(32)47-41(56)37-9-7-30-17-26(22-45)23-46-53(30)37)24-52(49-35)29-5-3-28(4-6-29)51-15-13-50(14-16-51)12-11-25-18-33(43)39(34(44)19-25)31-8-10-38(54)48-40(31)55/h7,9,17-21,23-24,28-29,31,57H,3-6,8,10-16H2,1-2H3,(H,47,56)(H,48,54,55)/t28?,29?,31-/m1/s1
InChIKeyZVENFIRHSYXNLW-KHYYVKOXSA-N
MW777.88 g/mol
LogP5.18
Rot. Bonds9

About 3-cyano-N-[2-[4-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436466) has the molecular formula C42H45F2N9O4 and a molecular weight of 777.88 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID170436466
Molecular FormulaC42H45F2N9O4
Molecular Weight777.88 g/mol
Exact Mass777.36
IUPAC Name3-cyano-N-[2-[4-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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(CCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
InChIInChI=1S/C42H45F2N9O4/c1-42(2,57)32-21-35-27(20-36(32)47-41(56)37-9-7-30-17-26(22-45)23-46-53(30)37)24-52(49-35)29-5-3-28(4-6-29)51-15-13-50(14-16-51)12-11-25-18-33(43)39(34(44)19-25)31-8-10-38(54)48-40(31)55/h7,9,17-21,23-24,28-29,31,57H,3-6,8,10-16H2,1-2H3,(H,47,56)(H,48,54,55)/t28?,29?,31-/m1/s1
InChIKeyZVENFIRHSYXNLW-KHYYVKOXSA-N
XLogP5.18
TPSA160.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.88
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-cyano-N-[2-[4-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436466) is 3-cyano-N-[2-[4-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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(CCc5cc(F)c([C@H]6CCC(=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-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]ethyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is ZVENFIRHSYXNLW-KHYYVKOXSA-N. The full InChI is InChI=1S/C42H45F2N9O4/c1-42(2,57)32-21-35-27(20-36(32)47-41(56)37-9-7-30-17-26(22-45)23-46-53(30)37)24-52(49-35)29-5-3-28(4-6-29)51-15-13-50(14-16-51)12-11-25-18-33(43)39(34(44)19-25)31-8-10-38(54)48-40(31)55/h7,9,17-21,23-24,28-29,31,57H,3-6,8,10-16H2,1-2H3,(H,47,56)(H,48,54,55)/t28?,29?,31-/m1/s1.
What are the key properties of 3-cyano-N-[2-[4-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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 777.88 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[4-[4-[2-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]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 170436466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).