4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid

C21H15Cl2N5O3 — CID 66940863

IUPAC4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIInChI=1S/C21H15Cl2N5O3/c22-15-6-1-12(9-16(15)23)10-24-17-7-8-18-25-11-19(28(18)27-17)26-20(29)13-2-4-14(5-3-13)21(30)31/h1-9,11H,10H2,(H,24,27)(H,26,29)(H,30,31)
InChIKeyNYCBXBGRUOVEHJ-UHFFFAOYSA-N
MW456.29 g/mol
LogP4.60
Rot. Bonds6

About 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid

4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid (PubChem CID 66940863) has the molecular formula C21H15Cl2N5O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid
PubChem CID66940863
Molecular FormulaC21H15Cl2N5O3
Molecular Weight456.29 g/mol
Exact Mass455.06
IUPAC Name4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIInChI=1S/C21H15Cl2N5O3/c22-15-6-1-12(9-16(15)23)10-24-17-7-8-18-25-11-19(28(18)27-17)26-20(29)13-2-4-14(5-3-13)21(30)31/h1-9,11H,10H2,(H,24,27)(H,26,29)(H,30,31)
InChIKeyNYCBXBGRUOVEHJ-UHFFFAOYSA-N
XLogP4.60
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-3-piperidin-1-ylimidazo[1,2-b]pyridazin-6-amine
CID 66940952
N-[(3,4-dichlorophenyl)methyl]-3-pyrimidin-5-ylimidazo[1,2-b]pyridazin-6-amine
CID 126475886
6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 66940761
N-[(3,4-dichlorophenyl)methyl]-3-(5-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-6-amine
CID 126475837
4-[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenol
CID 135900201
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
6-[(3,4-dichlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 61317958
6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylic acid
CID 28740301
4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 153383994
N-[3-[[(3-pyridin-4-ylimidazo[1,2-b]pyridazin-6-yl)amino]methyl]phenyl]acetamide
CID 59453696
4-chloro-N-[5-[(4-chlorophenyl)methylamino]-2-pyridinyl]benzamide
CID 113027275
6-(benzylamino)-N-(2,5-dichlorophenyl)pyridine-3-carboxamide
CID 109155556

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid (CID 66940863) is 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1.
What is the InChIKey of 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid?
The InChIKey is NYCBXBGRUOVEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3/c22-15-6-1-12(9-16(15)23)10-24-17-7-8-18-25-11-19(28(18)27-17)26-20(29)13-2-4-14(5-3-13)21(30)31/h1-9,11H,10H2,(H,24,27)(H,26,29)(H,30,31).
What are the key properties of 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid?
4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid has a molecular weight of 456.29 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 66940863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).