tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

C25H30BrN5O3 — CID 91528272

IUPACtert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cnn12
InChIInChI=1S/C25H30BrN5O3/c1-5-19-6-7-21-22(16-12-17(26)14-27-13-16)20(15-28-31(19)21)23(32)29-18-8-10-30(11-9-18)24(33)34-25(2,3)4/h6-7,12-15,18H,5,8-11H2,1-4H3,(H,29,32)
InChIKeySQKULLGURBQUNK-UHFFFAOYSA-N
MW528.45 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 91528272) has the molecular formula C25H30BrN5O3 and a molecular weight of 528.45 g/mol. Its IUPAC name is tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID91528272
Molecular FormulaC25H30BrN5O3
Molecular Weight528.45 g/mol
Exact Mass527.15
IUPAC Nametert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cnn12
InChIInChI=1S/C25H30BrN5O3/c1-5-19-6-7-21-22(16-12-17(26)14-27-13-16)20(15-28-31(19)21)23(32)29-18-8-10-30(11-9-18)24(33)34-25(2,3)4/h6-7,12-15,18H,5,8-11H2,1-4H3,(H,29,32)
InChIKeySQKULLGURBQUNK-UHFFFAOYSA-N
XLogP4.85
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)piperidine-1-carboxylate
CID 5309075
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 42606688
N-(2,6-dimethyl-4-pyridinyl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 165414961
N-(5-ethyl-2-methyl-4-pyridinyl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 165414983
N-(2-methyl-4-pyridinyl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 165415007
N-(3-methyl-4-pyridinyl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 165415046
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 44374655
6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide
CID 155559701
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-8-bromoindolizine-2-carboxamide
CID 86272494
ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate
CID 91937355
4-[[(3R,4R)-3-ethyl-1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]amino]-6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937365
US9796741, cmp No. 68
CID 118323357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (CID 91528272) is tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is CCc1ccc2c(-c3cncc(Br)c3)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cnn12.
What is the InChIKey of tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is SQKULLGURBQUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O3/c1-5-19-6-7-21-22(16-12-17(26)14-27-13-16)20(15-28-31(19)21)23(32)29-18-8-10-30(11-9-18)24(33)34-25(2,3)4/h6-7,12-15,18H,5,8-11H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 528.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 91528272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).