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

C42H42F2N10O5 — CID 170436441

IUPAC3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)(O)c1cc2nn(C3CC(N4CCN(C(=O)C5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)C3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
InChIInChI=1S/C42H42F2N10O5/c1-42(2,59)31-17-34-24(12-35(31)47-40(57)36-5-3-26-11-23(18-45)19-46-54(26)36)22-53(49-34)29-13-27(14-29)50-7-9-51(10-8-50)41(58)25-20-52(21-25)28-15-32(43)38(33(44)16-28)30-4-6-37(55)48-39(30)56/h3,5,11-12,15-17,19,22,25,27,29-30,59H,4,6-10,13-14,20-21H2,1-2H3,(H,47,57)(H,48,55,56)/t27?,29?,30-/m1/s1
InChIKeyWDXBXENMSKUJIL-ACZHUXRJSA-N
MW804.86 g/mol
LogP3.82
Rot. Bonds8

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

3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 170436441) has the molecular formula C42H42F2N10O5 and a molecular weight of 804.86 g/mol. Its IUPAC name is 3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID170436441
Molecular FormulaC42H42F2N10O5
Molecular Weight804.86 g/mol
Exact Mass804.33
IUPAC Name3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)(O)c1cc2nn(C3CC(N4CCN(C(=O)C5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)C3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12
InChIInChI=1S/C42H42F2N10O5/c1-42(2,59)31-17-34-24(12-35(31)47-40(57)36-5-3-26-11-23(18-45)19-46-54(26)36)22-53(49-34)29-13-27(14-29)50-7-9-51(10-8-50)41(58)25-20-52(21-25)28-15-32(43)38(33(44)16-28)30-4-6-37(55)48-39(30)56/h3,5,11-12,15-17,19,22,25,27,29-30,59H,4,6-10,13-14,20-21H2,1-2H3,(H,47,57)(H,48,55,56)/t27?,29?,30-/m1/s1
InChIKeyWDXBXENMSKUJIL-ACZHUXRJSA-N
XLogP3.82
TPSA181.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-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-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 170436441) is 3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-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-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CC(C)(O)c1cc2nn(C3CC(N4CCN(C(=O)C5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)C3)cc2cc1NC(=O)c1ccc2cc(C#N)cnn12.
What is the InChIKey of 3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is WDXBXENMSKUJIL-ACZHUXRJSA-N. The full InChI is InChI=1S/C42H42F2N10O5/c1-42(2,59)31-17-34-24(12-35(31)47-40(57)36-5-3-26-11-23(18-45)19-46-54(26)36)22-53(49-34)29-13-27(14-29)50-7-9-51(10-8-50)41(58)25-20-52(21-25)28-15-32(43)38(33(44)16-28)30-4-6-37(55)48-39(30)56/h3,5,11-12,15-17,19,22,25,27,29-30,59H,4,6-10,13-14,20-21H2,1-2H3,(H,47,57)(H,48,55,56)/t27?,29?,30-/m1/s1.
What are the key properties of 3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
3-cyano-N-[2-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 804.86 g/mol, XLogP of 3.82, 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-[3-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidine-3-carbonyl]piperazin-1-yl]cyclobutyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 170436441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).