6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate

C40H57Br2ClN10O6 — CID 159144230

IUPAC6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N.CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C20H28BrN5O3.C12H24N2O2.C8H5BrClN3O/c1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26;1-5-9-8-14(7-6-10(9)13)11(15)16-12(2,3)4;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);9-10H,5-8,13H2,1-4H3;1-3H,(H2,11,14)/t12-,15-;9-,10-;/m11./s1
InChIKeyKILZNBCUWKZZPC-MUBHXBFVSA-N
MW969.22 g/mol
LogP7.47
Rot. Bonds6

About 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate

6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate (PubChem CID 159144230) has the molecular formula C40H57Br2ClN10O6 and a molecular weight of 969.22 g/mol. Its IUPAC name is 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
PubChem CID159144230
Molecular FormulaC40H57Br2ClN10O6
Molecular Weight969.22 g/mol
Exact Mass966.25
IUPAC Name6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N.CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C20H28BrN5O3.C12H24N2O2.C8H5BrClN3O/c1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26;1-5-9-8-14(7-6-10(9)13)11(15)16-12(2,3)4;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);9-10H,5-8,13H2,1-4H3;1-3H,(H2,11,14)/t12-,15-;9-,10-;/m11./s1
InChIKeyKILZNBCUWKZZPC-MUBHXBFVSA-N
XLogP7.47
TPSA217.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.22
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate with MolForge

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Related Compounds

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
Tert-butyl 4-(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-ylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68290809
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
(R)-tert-butyl 4-(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-ylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68291074
Tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
CID 68291088
(3R,4R)-tert-butyl 4-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-3-ethylpiperidine-1-carboxylate
CID 68291228
Tert-butyl 3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate
CID 68291500
(S)-tert-butyl 3-(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-ylamino)piperidine-1-carboxylate
CID 68291502
Tert-butyl 3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methylpyrrolidine-1-carboxylate
CID 68291777
(3S,4S)-tert-butyl 3-((6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino)-4-methylpyrrolidine-1-carboxylate
CID 68291780

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?
The IUPAC name of 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate (CID 159144230) is 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate.
What is the SMILES notation for 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?
The canonical SMILES for 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N.CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.NC(=O)c1cnn2cc(Br)cc2c1Cl.
What is the InChIKey of 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?
The InChIKey is KILZNBCUWKZZPC-MUBHXBFVSA-N. The full InChI is InChI=1S/C20H28BrN5O3.C12H24N2O2.C8H5BrClN3O/c1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26;1-5-9-8-14(7-6-10(9)13)11(15)16-12(2,3)4;9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);9-10H,5-8,13H2,1-4H3;1-3H,(H2,11,14)/t12-,15-;9-,10-;/m11./s1.
What are the key properties of 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?
6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate has a molecular weight of 969.22 g/mol, XLogP of 7.47, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 159144230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).