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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

C58H57BrN12O8 — CID 159582423

IUPACbenzyl (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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN4C(=O)c5ccccc5C4=O)nc3)cc12.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C36H33N7O5.C22H24BrN5O3/c1-2-23-17-41(36(47)48-21-22-8-4-3-5-9-22)20-30(23)40-32-29(33(37)44)16-39-43-18-25(14-31(32)43)24-12-13-26(38-15-24)19-42-34(45)27-10-6-7-11-28(27)35(42)46;1-2-15-10-27(22(30)31-13-14-6-4-3-5-7-14)12-18(15)26-20-17(21(24)29)9-25-28-11-16(23)8-19(20)28/h3-16,18,23,30,40H,2,17,19-21H2,1H3,(H2,37,44);3-9,11,15,18,26H,2,10,12-13H2,1H3,(H2,24,29)/t23-,30+;15-,18+/m00/s1
InChIKeyMJEOIDIRHWIBTO-GPJROUCLSA-N
MW1130.07 g/mol
LogP8.41
Rot. Bonds15

About 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 159582423) has the molecular formula C58H57BrN12O8 and a molecular weight of 1130.07 g/mol. Its IUPAC name is 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
PubChem CID159582423
Molecular FormulaC58H57BrN12O8
Molecular Weight1130.07 g/mol
Exact Mass1128.36
IUPAC Namebenzyl (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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN4C(=O)c5ccccc5C4=O)nc3)cc12.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C36H33N7O5.C22H24BrN5O3/c1-2-23-17-41(36(47)48-21-22-8-4-3-5-9-22)20-30(23)40-32-29(33(37)44)16-39-43-18-25(14-31(32)43)24-12-13-26(38-15-24)19-42-34(45)27-10-6-7-11-28(27)35(42)46;1-2-15-10-27(22(30)31-13-14-6-4-3-5-7-14)12-18(15)26-20-17(21(24)29)9-25-28-11-16(23)8-19(20)28/h3-16,18,23,30,40H,2,17,19-21H2,1H3,(H2,37,44);3-9,11,15,18,26H,2,10,12-13H2,1H3,(H2,24,29)/t23-,30+;15-,18+/m00/s1
InChIKeyMJEOIDIRHWIBTO-GPJROUCLSA-N
XLogP8.41
TPSA254.19 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.07
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate 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
(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
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
Benzyl 3-[[6-[6-(aminomethyl)-3-pyridinyl]-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 77465486
(S)-benzyl 4-(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-ylamino)-3,3-dimethylpyrrolidine-1-carboxylate
CID 86707905
tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate
CID 157108208

Frequently Asked Questions

What is the IUPAC name of 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (CID 159582423) is 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN4C(=O)c5ccccc5C4=O)nc3)cc12.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.
What is the InChIKey of 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is MJEOIDIRHWIBTO-GPJROUCLSA-N. The full InChI is InChI=1S/C36H33N7O5.C22H24BrN5O3/c1-2-23-17-41(36(47)48-21-22-8-4-3-5-9-22)20-30(23)40-32-29(33(37)44)16-39-43-18-25(14-31(32)43)24-12-13-26(38-15-24)19-42-34(45)27-10-6-7-11-28(27)35(42)46;1-2-15-10-27(22(30)31-13-14-6-4-3-5-7-14)12-18(15)26-20-17(21(24)29)9-25-28-11-16(23)8-19(20)28/h3-16,18,23,30,40H,2,17,19-21H2,1H3,(H2,37,44);3-9,11,15,18,26H,2,10,12-13H2,1H3,(H2,24,29)/t23-,30+;15-,18+/m00/s1.
What are the key properties of 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 1130.07 g/mol, XLogP of 8.41, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 159582423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).