benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide

C44H49Br2ClN10O6 — CID 158993858

IUPACbenzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC1(C)CN(C(=O)OCc2ccccc2)C[C@H]1N.CC1(C)CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C22H24BrN5O3.C14H20N2O2.C8H5BrClN3O/c1-22(2)13-27(21(30)31-12-14-6-4-3-5-7-14)11-18(22)26-19-16(20(24)29)9-25-28-10-15(23)8-17(19)28;1-14(2)10-16(8-12(14)15)13(17)18-9-11-6-4-3-5-7-11;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h3-10,18,26H,11-13H2,1-2H3,(H2,24,29);3-7,12H,8-10,15H2,1-2H3;1-3H,(H2,11,14)/t18-;12-;/m11./s1
InChIKeyJQMOAQNUVHZVGY-CYWVVCGSSA-N
MW1009.20 g/mol
LogP7.50
Rot. Bonds8

About benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide

benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 158993858) has the molecular formula C44H49Br2ClN10O6 and a molecular weight of 1009.20 g/mol. Its IUPAC name is benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Namebenzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID158993858
Molecular FormulaC44H49Br2ClN10O6
Molecular Weight1009.20 g/mol
Exact Mass1006.19
IUPAC Namebenzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC1(C)CN(C(=O)OCc2ccccc2)C[C@H]1N.CC1(C)CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C22H24BrN5O3.C14H20N2O2.C8H5BrClN3O/c1-22(2)13-27(21(30)31-12-14-6-4-3-5-7-14)11-18(22)26-19-16(20(24)29)9-25-28-10-15(23)8-17(19)28;1-14(2)10-16(8-12(14)15)13(17)18-9-11-6-4-3-5-7-11;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h3-10,18,26H,11-13H2,1-2H3,(H2,24,29);3-7,12H,8-10,15H2,1-2H3;1-3H,(H2,11,14)/t18-;12-;/m11./s1
InChIKeyJQMOAQNUVHZVGY-CYWVVCGSSA-N
XLogP7.50
TPSA217.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.20
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 157219605
benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 66547255
6-bromo-4-[(2-hydroxy-2-methylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468213
6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;6-bromo-4-[[(1R)-1-cyclopropylethyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;(1R)-1-cyclopropylethanamine
CID 158386093
ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate;ethyl 3-carbamoyl-4-[[(3S,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 159062064
ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
CID 77137119
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate
CID 10756208
benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide
CID 158908925
4-[[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118723923
6-[(4-chlorobenzoyl)amino]-4-[(2,2,3-trimethylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123371359
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide (CID 158993858) is benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide is CC1(C)CN(C(=O)OCc2ccccc2)C[C@H]1N.CC1(C)CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl.
What is the InChIKey of benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is JQMOAQNUVHZVGY-CYWVVCGSSA-N. The full InChI is InChI=1S/C22H24BrN5O3.C14H20N2O2.C8H5BrClN3O/c1-22(2)13-27(21(30)31-12-14-6-4-3-5-7-14)11-18(22)26-19-16(20(24)29)9-25-28-10-15(23)8-17(19)28;1-14(2)10-16(8-12(14)15)13(17)18-9-11-6-4-3-5-7-11;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h3-10,18,26H,11-13H2,1-2H3,(H2,24,29);3-7,12H,8-10,15H2,1-2H3;1-3H,(H2,11,14)/t18-;12-;/m11./s1.
What are the key properties of benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide?
benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 1009.20 g/mol, XLogP of 7.50, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 158993858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).