tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate

C33H40N10O4 — CID 146367199

IUPACtert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)OC(C)(C)C)CC3)nn2)C1
InChIInChI=1S/C33H40N10O4/c1-33(2,3)47-32(45)39-22-5-7-24(8-6-22)42-19-29(40-41-42)26-18-35-28(30-10-9-25-13-21(15-34)17-37-43(25)30)14-27(26)38-23-11-20(12-23)16-36-31(44)46-4/h9-10,13-14,17-20,22-24H,5-8,11-12,16H2,1-4H3,(H,35,38)(H,36,44)(H,39,45)
InChIKeyAXCDYUCYOABWCH-UHFFFAOYSA-N
MW640.75 g/mol
LogP5.08
Rot. Bonds8

About tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate

tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate (PubChem CID 146367199) has the molecular formula C33H40N10O4 and a molecular weight of 640.75 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate
PubChem CID146367199
Molecular FormulaC33H40N10O4
Molecular Weight640.75 g/mol
Exact Mass640.32
IUPAC Nametert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)OC(C)(C)C)CC3)nn2)C1
InChIInChI=1S/C33H40N10O4/c1-33(2,3)47-32(45)39-22-5-7-24(8-6-22)42-19-29(40-41-42)26-18-35-28(30-10-9-25-13-21(15-34)17-37-43(25)30)14-27(26)38-23-11-20(12-23)16-36-31(44)46-4/h9-10,13-14,17-20,22-24H,5-8,11-12,16H2,1-4H3,(H,35,38)(H,36,44)(H,39,45)
InChIKeyAXCDYUCYOABWCH-UHFFFAOYSA-N
XLogP5.08
TPSA173.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate with MolForge

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Related Compounds

cyclopropanecarbonyl chloride;N,N-diethylethanamine;methane;methyl N-[[3-[[5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(4-methylcyclohexyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;dihydrochloride
CID 162230876
tert-butyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate
CID 139315970
methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
CID 146367206
[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid
CID 147382916
[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate
CID 138703974
methyl N-[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
CID 166499499
7-[5-[1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 175227537
[(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate
CID 138703438
4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;tert-butyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclobutyl]amino]pyridine-3-carboxamide;hydrochloride
CID 159580789
2,2,2-trifluoroethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
CID 139316441
4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 138704916
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[3-(methoxymethyl)cyclobutyl]amino]pyridine-3-carboxamide
CID 138703818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate (CID 146367199) is tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)OC(C)(C)C)CC3)nn2)C1.
What is the InChIKey of tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate?
The InChIKey is AXCDYUCYOABWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N10O4/c1-33(2,3)47-32(45)39-22-5-7-24(8-6-22)42-19-29(40-41-42)26-18-35-28(30-10-9-25-13-21(15-34)17-37-43(25)30)14-27(26)38-23-11-20(12-23)16-36-31(44)46-4/h9-10,13-14,17-20,22-24H,5-8,11-12,16H2,1-4H3,(H,35,38)(H,36,44)(H,39,45).
What are the key properties of tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate has a molecular weight of 640.75 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 146367199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).