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

C45H59BrN12O8 — CID 157108208

IUPACtert-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
SMILESCOCC(=O)NCc1ccc(-c2cc3c(N[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C27H35N7O5.C18H24BrN5O3/c1-16-12-33(26(37)39-27(2,3)4)14-21(16)32-24-20(25(28)36)11-31-34-13-18(8-22(24)34)17-6-7-19(29-9-17)10-30-23(35)15-38-5;1-10-7-23(17(26)27-18(2,3)4)9-13(10)22-15-12(16(20)25)6-21-24-8-11(19)5-14(15)24/h6-9,11,13,16,21,32H,10,12,14-15H2,1-5H3,(H2,28,36)(H,30,35);5-6,8,10,13,22H,7,9H2,1-4H3,(H2,20,25)/t16-,21+;10-,13+/m00/s1
InChIKeyAGNWYBZBITYBHZ-GOFCUNCBSA-N
MW975.95 g/mol
LogP5.29
Rot. Bonds11

About 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

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 (PubChem CID 157108208) has the molecular formula C45H59BrN12O8 and a molecular weight of 975.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157108208
Molecular FormulaC45H59BrN12O8
Molecular Weight975.95 g/mol
Exact Mass974.38
IUPAC Nametert-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
SMILESCOCC(=O)NCc1ccc(-c2cc3c(N[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C27H35N7O5.C18H24BrN5O3/c1-16-12-33(26(37)39-27(2,3)4)14-21(16)32-24-20(25(28)36)11-31-34-13-18(8-22(24)34)17-6-7-19(29-9-17)10-30-23(35)15-38-5;1-10-7-23(17(26)27-18(2,3)4)9-13(10)22-15-12(16(20)25)6-21-24-8-11(19)5-14(15)24/h6-9,11,13,16,21,32H,10,12,14-15H2,1-5H3,(H2,28,36)(H,30,35);5-6,8,10,13,22H,7,9H2,1-4H3,(H2,20,25)/t16-,21+;10-,13+/m00/s1
InChIKeyAGNWYBZBITYBHZ-GOFCUNCBSA-N
XLogP5.29
TPSA255.14 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.95
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

4-(((3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl)amino)-6-(6-((2-methoxyacetamido)methyl)pyridin-3-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 66548287
Tert-butyl 3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 68290685
tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 68290688
3-[[3-Carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylic acid
CID 68290885
Tert-butyl 3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate
CID 68290978
(3S,4S)-tert-butyl 3-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68290979
Tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
CID 68291088
Tert-butyl 3-[[3-carbamoyl-6-(1-phenyltriazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 68291097
(3S,4S)-tert-butyl 3-((3-carbamoyl-6-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68291098
6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68291116
6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]-4-[[(3S,4R)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68291119
Tert-butyl 4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate
CID 68291148

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)NCc1ccc(-c2cc3c(N[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C)c(C(N)=O)cnn3c2)cn1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.
What is the InChIKey of 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?
The InChIKey is AGNWYBZBITYBHZ-GOFCUNCBSA-N. The full InChI is InChI=1S/C27H35N7O5.C18H24BrN5O3/c1-16-12-33(26(37)39-27(2,3)4)14-21(16)32-24-20(25(28)36)11-31-34-13-18(8-22(24)34)17-6-7-19(29-9-17)10-30-23(35)15-38-5;1-10-7-23(17(26)27-18(2,3)4)9-13(10)22-15-12(16(20)25)6-21-24-8-11(19)5-14(15)24/h6-9,11,13,16,21,32H,10,12,14-15H2,1-5H3,(H2,28,36)(H,30,35);5-6,8,10,13,22H,7,9H2,1-4H3,(H2,20,25)/t16-,21+;10-,13+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 975.95 g/mol, XLogP of 5.29, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157108208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).