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

C42H45Br2ClN10O6 — CID 158238755

IUPACbenzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N.C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C21H22BrN5O3.C13H18N2O2.C8H5BrClN3O/c1-13-9-26(21(29)30-12-14-5-3-2-4-6-14)11-17(13)25-19-16(20(23)28)8-24-27-10-15(22)7-18(19)27;1-10-7-15(8-12(10)14)13(16)17-9-11-5-3-2-4-6-11;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h2-8,10,13,17,25H,9,11-12H2,1H3,(H2,23,28);2-6,10,12H,7-9,14H2,1H3;1-3H,(H2,11,14)/t13-,17+;10-,12+;/m00./s1
InChIKeyGFHDGEIVDJYIAW-OTDQFRNNSA-N
MW981.15 g/mol
LogP6.72
Rot. Bonds8

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

benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 158238755) has the molecular formula C42H45Br2ClN10O6 and a molecular weight of 981.15 g/mol. Its IUPAC name is benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID158238755
Molecular FormulaC42H45Br2ClN10O6
Molecular Weight981.15 g/mol
Exact Mass978.16
IUPAC Namebenzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N.C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C21H22BrN5O3.C13H18N2O2.C8H5BrClN3O/c1-13-9-26(21(29)30-12-14-5-3-2-4-6-14)11-17(13)25-19-16(20(23)28)8-24-27-10-15(22)7-18(19)27;1-10-7-15(8-12(10)14)13(16)17-9-11-5-3-2-4-6-11;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h2-8,10,13,17,25H,9,11-12H2,1H3,(H2,23,28);2-6,10,12H,7-9,14H2,1H3;1-3H,(H2,11,14)/t13-,17+;10-,12+;/m00./s1
InChIKeyGFHDGEIVDJYIAW-OTDQFRNNSA-N
XLogP6.72
TPSA217.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.15
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(3S,4R)-benzyl 4-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-3-fluoro-3-methylpyrrolidine-1-carboxylate
CID 68350417
(3S,4S)-benzyl 3-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-(fluoromethyl)pyrrolidine-1-carboxylate
CID 86707902
Benzyl 4-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-3,3-dimethylpyrrolidine-1-carboxylate
CID 68291595
(3S,4S)-benzyl 3-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-methylpyrrolidine-1-carboxylate
CID 68350361
(3S,4S)-benzyl 3-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68350390
(3S,4S)-benzyl 3-((3-carbamoyl-6-(6-((1,3-dioxoisoindolin-2-yl)methyl)pyridin-3-yl)pyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68350391
6-bromo-4-[[(3S,4S)-4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68350396
(3S,4S)-benzyl 3-((6-(6-(aminomethyl)pyridin-3-yl)-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68350398
(3R,4S)-benzyl 3-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-methoxypyrrolidine-1-carboxylate
CID 68350400
benzyl (3S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]pyrrolidine-1-carboxylate
CID 68350419
Benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 77465480
6-Bromo-4-[[4-ethyl-1-(1-phenylmethoxyethenyl)pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77465484

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide (CID 158238755) is benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N.C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl.
What is the InChIKey of benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is GFHDGEIVDJYIAW-OTDQFRNNSA-N. The full InChI is InChI=1S/C21H22BrN5O3.C13H18N2O2.C8H5BrClN3O/c1-13-9-26(21(29)30-12-14-5-3-2-4-6-14)11-17(13)25-19-16(20(23)28)8-24-27-10-15(22)7-18(19)27;1-10-7-15(8-12(10)14)13(16)17-9-11-5-3-2-4-6-11;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h2-8,10,13,17,25H,9,11-12H2,1H3,(H2,23,28);2-6,10,12H,7-9,14H2,1H3;1-3H,(H2,11,14)/t13-,17+;10-,12+;/m00./s1.
What are the key properties of benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide?
benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 981.15 g/mol, XLogP of 6.72, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 158238755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).