tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C21H28BrN5O3 — CID 122692003

IUPACtert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESC[C@@H]1C2CN(C(=O)OC(C)(C)C)CC2C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C21H28BrN5O3/c1-11-15-10-26(20(29)30-21(2,3)4)8-12(15)5-16(11)25-18-14(19(23)28)7-24-27-9-13(22)6-17(18)27/h6-7,9,11-12,15-16,25H,5,8,10H2,1-4H3,(H2,23,28)/t11-,12?,15?,16-/m1/s1
InChIKeyKOPYLJHVKFIOHR-NKYJIASMSA-N
MW478.39 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 122692003) has the molecular formula C21H28BrN5O3 and a molecular weight of 478.39 g/mol. Its IUPAC name is tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID122692003
Molecular FormulaC21H28BrN5O3
Molecular Weight478.39 g/mol
Exact Mass477.14
IUPAC Nametert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESC[C@@H]1C2CN(C(=O)OC(C)(C)C)CC2C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C21H28BrN5O3/c1-11-15-10-26(20(29)30-21(2,3)4)8-12(15)5-16(11)25-18-14(19(23)28)7-24-27-9-13(22)6-17(18)27/h6-7,9,11-12,15-16,25H,5,8,10H2,1-4H3,(H2,23,28)/t11-,12?,15?,16-/m1/s1
InChIKeyKOPYLJHVKFIOHR-NKYJIASMSA-N
XLogP3.50
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 160527620
tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163375828
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
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CID 97110869
tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 163375117
3-carbamoyl-4-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 123998587
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (1R,6S)-5-amino-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 163202473
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66820795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 122692003) is tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is C[C@@H]1C2CN(C(=O)OC(C)(C)C)CC2C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.
What is the InChIKey of tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is KOPYLJHVKFIOHR-NKYJIASMSA-N. The full InChI is InChI=1S/C21H28BrN5O3/c1-11-15-10-26(20(29)30-21(2,3)4)8-12(15)5-16(11)25-18-14(19(23)28)7-24-27-9-13(22)6-17(18)27/h6-7,9,11-12,15-16,25H,5,8,10H2,1-4H3,(H2,23,28)/t11-,12?,15?,16-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 478.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-5-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 122692003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).