5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C22H26ClN5O — CID 137412237

IUPAC5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)N1CCN(Cc2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIInChI=1S/C22H26ClN5O/c1-15(2)27-11-9-26(10-12-27)14-16-3-5-17(6-4-16)19-7-8-20-18(23)13-21(22(24)29)28(20)25-19/h3-8,13,15H,9-12,14H2,1-2H3,(H2,24,29)
InChIKeyCVCBYTQZVPPRSI-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.28
Rot. Bonds5

About 5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 137412237) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID137412237
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)N1CCN(Cc2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIInChI=1S/C22H26ClN5O/c1-15(2)27-11-9-26(10-12-27)14-16-3-5-17(6-4-16)19-7-8-20-18(23)13-21(22(24)29)28(20)25-19/h3-8,13,15H,9-12,14H2,1-2H3,(H2,24,29)
InChIKeyCVCBYTQZVPPRSI-UHFFFAOYSA-N
XLogP3.28
TPSA66.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[4,3-b]pyridin-5-yl)methanone
CID 118879437
5-Chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412225
5-Chloro-2-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412252
5-Chloro-2-[4-(diethylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412261
5-Chloro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412263
5-Chloro-2-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412264
5-Chloro-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412266
5-Chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412267
5-Chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412268
5-Chloro-2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 137412270

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 137412237) is 5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is CC(C)N1CCN(Cc2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1.
What is the InChIKey of 5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is CVCBYTQZVPPRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-15(2)27-11-9-26(10-12-27)14-16-3-5-17(6-4-16)19-7-8-20-18(23)13-21(22(24)29)28(20)25-19/h3-8,13,15H,9-12,14H2,1-2H3,(H2,24,29).
What are the key properties of 5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-chloro-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 411.94 g/mol, XLogP of 3.28, 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-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 137412237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).