1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid

C28H26N6O4 — CID 134524259

IUPAC1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid
SMILESCOc1ccc(CN(C)c2cc(-n3cc(C(=O)O)c4ccccc43)nn3c(C(=O)NC4CC4)cnc23)cc1
InChIInChI=1S/C28H26N6O4/c1-32(15-17-7-11-19(38-2)12-8-17)23-13-25(33-16-21(28(36)37)20-5-3-4-6-22(20)33)31-34-24(14-29-26(23)34)27(35)30-18-9-10-18/h3-8,11-14,16,18H,9-10,15H2,1-2H3,(H,30,35)(H,36,37)
InChIKeyMWZHSWBZLHXBNZ-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.91
Rot. Bonds8

About 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid

1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid (PubChem CID 134524259) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid
PubChem CID134524259
Molecular FormulaC28H26N6O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid
SMILESCOc1ccc(CN(C)c2cc(-n3cc(C(=O)O)c4ccccc43)nn3c(C(=O)NC4CC4)cnc23)cc1
InChIInChI=1S/C28H26N6O4/c1-32(15-17-7-11-19(38-2)12-8-17)23-13-25(33-16-21(28(36)37)20-5-3-4-6-22(20)33)31-34-24(14-29-26(23)34)27(35)30-18-9-10-18/h3-8,11-14,16,18H,9-10,15H2,1-2H3,(H,30,35)(H,36,37)
InChIKeyMWZHSWBZLHXBNZ-UHFFFAOYSA-N
XLogP3.91
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 158002417
6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 169148321
8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 162732952
6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 118155218
2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 113083190
4-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 81229074
6-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129284478
N-(1-benzylpiperidin-4-yl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10310621
5-chloro-N-cyclopropyl-2-fluoro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 176913942
ethyl 8-[(4-methoxyphenyl)methyl-methylamino]-6-[[1-(1-methylpyrazol-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate
CID 170555595
N-cyclohexyl-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 71462946
4-benzamido-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 127163757

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid?
The IUPAC name of 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid (CID 134524259) is 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid is COc1ccc(CN(C)c2cc(-n3cc(C(=O)O)c4ccccc43)nn3c(C(=O)NC4CC4)cnc23)cc1.
What is the InChIKey of 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid?
The InChIKey is MWZHSWBZLHXBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-32(15-17-7-11-19(38-2)12-8-17)23-13-25(33-16-21(28(36)37)20-5-3-4-6-22(20)33)31-34-24(14-29-26(23)34)27(35)30-18-9-10-18/h3-8,11-14,16,18H,9-10,15H2,1-2H3,(H,30,35)(H,36,37).
What are the key properties of 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid?
1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid has a molecular weight of 510.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylic acid is sourced from PubChem (CID 134524259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).