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

C31H40N8O5 — CID 139315970

IUPACtert-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
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCCC(C)(C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H40N8O5/c1-30(2,3)44-29(42)38-31(4,5)9-10-33-27(40)23-18-34-25(26-8-7-22-13-20(15-32)17-36-39(22)26)14-24(23)37-21-11-19(12-21)16-35-28(41)43-6/h7-8,13-14,17-19,21H,9-12,16H2,1-6H3,(H,33,40)(H,34,37)(H,35,41)(H,38,42)
InChIKeyDBJNSVJJTFXUNU-UHFFFAOYSA-N
MW604.71 g/mol
LogP4.24
Rot. Bonds10

About 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

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 (PubChem CID 139315970) has the molecular formula C31H40N8O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID139315970
Molecular FormulaC31H40N8O5
Molecular Weight604.71 g/mol
Exact Mass604.31
IUPAC Nametert-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
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCCC(C)(C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H40N8O5/c1-30(2,3)44-29(42)38-31(4,5)9-10-33-27(40)23-18-34-25(26-8-7-22-13-20(15-32)17-36-39(22)26)14-24(23)37-21-11-19(12-21)16-35-28(41)43-6/h7-8,13-14,17-19,21H,9-12,16H2,1-6H3,(H,33,40)(H,34,37)(H,35,41)(H,38,42)
InChIKeyDBJNSVJJTFXUNU-UHFFFAOYSA-N
XLogP4.24
TPSA171.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
CID 146367206
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
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
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
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
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
[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
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 138703825
[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclobutyl]methyl N-tert-butylcarbamate
CID 140896621
[(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
tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate
CID 139316143
methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate
CID 139315953

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCCC(C)(C)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is DBJNSVJJTFXUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O5/c1-30(2,3)44-29(42)38-31(4,5)9-10-33-27(40)23-18-34-25(26-8-7-22-13-20(15-32)17-36-39(22)26)14-24(23)37-21-11-19(12-21)16-35-28(41)43-6/h7-8,13-14,17-19,21H,9-12,16H2,1-6H3,(H,33,40)(H,34,37)(H,35,41)(H,38,42).
What are the key properties of 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?
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 has a molecular weight of 604.71 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139315970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).