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

C53H59BrN12O8 — CID 157219605

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-[[(2-methoxyacetyl)amino]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(CNC(=O)COC)nc3)cc12.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C31H35N7O5.C22H24BrN5O3/c1-3-21-15-37(31(41)43-18-20-7-5-4-6-8-20)17-26(21)36-29-25(30(32)40)14-35-38-16-23(11-27(29)38)22-9-10-24(33-12-22)13-34-28(39)19-42-2;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/h4-12,14,16,21,26,36H,3,13,15,17-19H2,1-2H3,(H2,32,40)(H,34,39);3-9,11,15,18,26H,2,10,12-13H2,1H3,(H2,24,29)/t21-,26+;15-,18+/m00/s1
InChIKeyASVBNODACSFUFY-DMFKNXBGSA-N
MW1072.03 g/mol
LogP6.87
Rot. Bonds17

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-[[(2-methoxyacetyl)amino]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-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 157219605) has the molecular formula C53H59BrN12O8 and a molecular weight of 1072.03 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-[[(2-methoxyacetyl)amino]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-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
PubChem CID157219605
Molecular FormulaC53H59BrN12O8
Molecular Weight1072.03 g/mol
Exact Mass1070.38
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-[[(2-methoxyacetyl)amino]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(CNC(=O)COC)nc3)cc12.CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C31H35N7O5.C22H24BrN5O3/c1-3-21-15-37(31(41)43-18-20-7-5-4-6-8-20)17-26(21)36-29-25(30(32)40)14-35-38-16-23(11-27(29)38)22-9-10-24(33-12-22)13-34-28(39)19-42-2;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/h4-12,14,16,21,26,36H,3,13,15,17-19H2,1-2H3,(H2,32,40)(H,34,39);3-9,11,15,18,26H,2,10,12-13H2,1H3,(H2,24,29)/t21-,26+;15-,18+/m00/s1
InChIKeyASVBNODACSFUFY-DMFKNXBGSA-N
XLogP6.87
TPSA255.14 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.03
LogP ≤ 56.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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

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Related Compounds

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
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
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-[(2,3-dimethylcyclopentyl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123839186
4-[[(3S,4S)-1-(5-cyanopyrimidin-2-yl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 66547940
4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937367
[2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate
CID 77487448
4-[(4-ethylpyrrolidin-3-yl)amino]-6-(3-methyl-1,2-oxazol-5-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77463814
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 66547255
4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937374

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-[[(2-methoxyacetyl)amino]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-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (CID 157219605) 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-[[(2-methoxyacetyl)amino]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-[[(2-methoxyacetyl)amino]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-[[(2-methoxyacetyl)amino]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(CNC(=O)COC)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-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is ASVBNODACSFUFY-DMFKNXBGSA-N. The full InChI is InChI=1S/C31H35N7O5.C22H24BrN5O3/c1-3-21-15-37(31(41)43-18-20-7-5-4-6-8-20)17-26(21)36-29-25(30(32)40)14-35-38-16-23(11-27(29)38)22-9-10-24(33-12-22)13-34-28(39)19-42-2;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/h4-12,14,16,21,26,36H,3,13,15,17-19H2,1-2H3,(H2,32,40)(H,34,39);3-9,11,15,18,26H,2,10,12-13H2,1H3,(H2,24,29)/t21-,26+;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-[[(2-methoxyacetyl)amino]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-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 1072.03 g/mol, XLogP of 6.87, 17 rotatable bonds, 5 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-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 157219605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).