4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C48H47N11O3 — CID 158363259

IUPAC4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESC[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1.C[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc(C(N)=O)cc3)nn3ccnc23)n1
InChIInChI=1S/C24H24N6O.C24H23N5O2/c1-16-4-3-12-29(16)22-6-2-5-20(27-22)14-19-15-21(28-30-13-11-26-24(19)30)17-7-9-18(10-8-17)23(25)31;1-16-4-3-12-28(16)22-6-2-5-20(26-22)14-19-15-21(27-29-13-11-25-23(19)29)17-7-9-18(10-8-17)24(30)31/h2,5-11,13,15-16H,3-4,12,14H2,1H3,(H2,25,31);2,5-11,13,15-16H,3-4,12,14H2,1H3,(H,30,31)/t2*16-/m00/s1
InChIKeyGTSLFAOEWPARPB-QSZVZPBDSA-N
MW825.98 g/mol
LogP7.54
Rot. Bonds10

About 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 158363259) has the molecular formula C48H47N11O3 and a molecular weight of 825.98 g/mol. Its IUPAC name is 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID158363259
Molecular FormulaC48H47N11O3
Molecular Weight825.98 g/mol
Exact Mass825.39
IUPAC Name4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESC[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1.C[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc(C(N)=O)cc3)nn3ccnc23)n1
InChIInChI=1S/C24H24N6O.C24H23N5O2/c1-16-4-3-12-29(16)22-6-2-5-20(27-22)14-19-15-21(28-30-13-11-26-24(19)30)17-7-9-18(10-8-17)23(25)31;1-16-4-3-12-28(16)22-6-2-5-20(26-22)14-19-15-21(27-29-13-11-25-23(19)29)17-7-9-18(10-8-17)24(30)31/h2,5-11,13,15-16H,3-4,12,14H2,1H3,(H2,25,31);2,5-11,13,15-16H,3-4,12,14H2,1H3,(H,30,31)/t2*16-/m00/s1
InChIKeyGTSLFAOEWPARPB-QSZVZPBDSA-N
XLogP7.54
TPSA173.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.98
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid with MolForge

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Related Compounds

2-(3-(Hydroxymethyl)-4-(8-((5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino)imidazo[1,2-b]pyridazin-6-yl)pyridin-2-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71557629
4-((4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(((2S,4R)-4-fluoropyrrolidin-2-yl)methyl)benzamido)methyl)benzoic acid
CID 53323485
6-(4-Carbamoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600400
3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525361
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
3-(8-(6-(3-Aza-bicyclo[3.1.0]hexan-3-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525713
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263
4-[8-morpholin-4-yl-2-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728419

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 158363259) is 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is C[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1.C[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc(C(N)=O)cc3)nn3ccnc23)n1.
What is the InChIKey of 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is GTSLFAOEWPARPB-QSZVZPBDSA-N. The full InChI is InChI=1S/C24H24N6O.C24H23N5O2/c1-16-4-3-12-29(16)22-6-2-5-20(27-22)14-19-15-21(28-30-13-11-26-24(19)30)17-7-9-18(10-8-17)23(25)31;1-16-4-3-12-28(16)22-6-2-5-20(26-22)14-19-15-21(27-29-13-11-25-23(19)29)17-7-9-18(10-8-17)24(30)31/h2,5-11,13,15-16H,3-4,12,14H2,1H3,(H2,25,31);2,5-11,13,15-16H,3-4,12,14H2,1H3,(H,30,31)/t2*16-/m00/s1.
What are the key properties of 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 825.98 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzamide;4-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 158363259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).