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

C43H46F2N10O4 — CID 170436341

IUPAC3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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(C5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
InChIInChI=1S/C43H46F2N10O4/c1-43(2,59)33-19-36-26(16-37(33)48-42(58)38-9-7-29-15-25(20-46)21-47-55(29)38)22-54(50-36)28-5-3-27(4-6-28)51-11-13-52(14-12-51)31-23-53(24-31)30-17-34(44)40(35(45)18-30)32-8-10-39(56)49-41(32)57/h7,9,15-19,21-22,27-28,31-32,59H,3-6,8,10-14,23-24H2,1-2H3,(H,48,58)(H,49,56,57)/t27?,28?,32-/m1/s1
InChIKeyNMWPKBBILWJJCL-NJVHDENBSA-N
MW804.90 g/mol
LogP4.82
Rot. Bonds8

About 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436341) has the molecular formula C43H46F2N10O4 and a molecular weight of 804.90 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID170436341
Molecular FormulaC43H46F2N10O4
Molecular Weight804.90 g/mol
Exact Mass804.37
IUPAC Name3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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(C5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
InChIInChI=1S/C43H46F2N10O4/c1-43(2,59)33-19-36-26(16-37(33)48-42(58)38-9-7-29-15-25(20-46)21-47-55(29)38)22-54(50-36)28-5-3-27(4-6-28)51-11-13-52(14-12-51)31-23-53(24-31)30-17-34(44)40(35(45)18-30)32-8-10-39(56)49-41(32)57/h7,9,15-19,21-22,27-28,31-32,59H,3-6,8,10-14,23-24H2,1-2H3,(H,48,58)(H,49,56,57)/t27?,28?,32-/m1/s1
InChIKeyNMWPKBBILWJJCL-NJVHDENBSA-N
XLogP4.82
TPSA164.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436341) is 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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(C5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)CC3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12.
What is the InChIKey of 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is NMWPKBBILWJJCL-NJVHDENBSA-N. The full InChI is InChI=1S/C43H46F2N10O4/c1-43(2,59)33-19-36-26(16-37(33)48-42(58)38-9-7-29-15-25(20-46)21-47-55(29)38)22-54(50-36)28-5-3-27(4-6-28)51-11-13-52(14-12-51)31-23-53(24-31)30-17-34(44)40(35(45)18-30)32-8-10-39(56)49-41(32)57/h7,9,15-19,21-22,27-28,31-32,59H,3-6,8,10-14,23-24H2,1-2H3,(H,48,58)(H,49,56,57)/t27?,28?,32-/m1/s1.
What are the key properties of 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]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-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 804.90 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 170436341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).