5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C24H26ClN5O3 — CID 137412272

IUPAC5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIInChI=1S/C24H26ClN5O3/c1-15(2)13-22(31)28-9-11-29(12-10-28)24(33)17-5-3-16(4-6-17)19-7-8-20-18(25)14-21(23(26)32)30(20)27-19/h3-8,14-15H,9-13H2,1-2H3,(H2,26,32)
InChIKeyUORYBBKJEVGLPQ-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.08
Rot. Bonds5

About 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 137412272) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID137412272
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIInChI=1S/C24H26ClN5O3/c1-15(2)13-22(31)28-9-11-29(12-10-28)24(33)17-5-3-16(4-6-17)19-7-8-20-18(25)14-21(23(26)32)30(20)27-19/h3-8,14-15H,9-13H2,1-2H3,(H2,26,32)
InChIKeyUORYBBKJEVGLPQ-UHFFFAOYSA-N
XLogP3.08
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-Chloro-5-methyl-4-oxo-3-phenyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide
CID 9930560
1-(2-((4-Chlorophenyl)amino)-2-oxoethyl)-N-(1-isopropylpiperidin-4-YL)-1H-indole-2-carboxamide
CID 6540268
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-(2-methylpropyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 42617977
1-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]piperidine-4-carboxamide
CID 4619062
2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
CID 122188943
2-[7-chloro-5-(3-fluoropropyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
CID 122188944
2-[7-chloro-5-(4-fluorobutyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
CID 122188945
N-(3-aminopropyl)-N-[(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
CID 15984121
1'-[(5-chloro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-1,4'-bipiperidine
CID 16646023
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 22179996
N-(3-aminopropyl)-N-[1-(3-benzyl-5,7-dichloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 22180046

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 137412272) is 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1.
What is the InChIKey of 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is UORYBBKJEVGLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-15(2)13-22(31)28-9-11-29(12-10-28)24(33)17-5-3-16(4-6-17)19-7-8-20-18(25)14-21(23(26)32)30(20)27-19/h3-8,14-15H,9-13H2,1-2H3,(H2,26,32).
What are the key properties of 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 137412272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).