N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide

C54H54F2N12O6 — CID 160760881

IUPACN-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)N4CCCC(C(O)c5ccc(F)cc5)C4)c3)ccc2n1.CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)N4CCCC(C(O)c5ccc(F)cc5)C4)c3)ccc2n1
InChIInChI=1S/2C27H27FN6O3/c2*1-16-22(27(37)33-11-3-4-19(14-33)26(36)18-5-7-21(28)8-6-18)12-20(13-29-16)23-9-10-25-31-24(30-17(2)35)15-34(25)32-23/h2*5-10,12-13,15,19,26,36H,3-4,11,14H2,1-2H3,(H,30,35)
InChIKeyRYAYHAZCKMGVBY-UHFFFAOYSA-N
MW1005.10 g/mol
LogP7.57
Rot. Bonds10

About N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide

N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide (PubChem CID 160760881) has the molecular formula C54H54F2N12O6 and a molecular weight of 1005.10 g/mol. Its IUPAC name is N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
PubChem CID160760881
Molecular FormulaC54H54F2N12O6
Molecular Weight1005.10 g/mol
Exact Mass1004.43
IUPAC NameN-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)N4CCCC(C(O)c5ccc(F)cc5)C4)c3)ccc2n1.CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)N4CCCC(C(O)c5ccc(F)cc5)C4)c3)ccc2n1
InChIInChI=1S/2C27H27FN6O3/c2*1-16-22(27(37)33-11-3-4-19(14-33)26(36)18-5-7-21(28)8-6-18)12-20(13-29-16)23-9-10-25-31-24(30-17(2)35)15-34(25)32-23/h2*5-10,12-13,15,19,26,36H,3-4,11,14H2,1-2H3,(H,30,35)
InChIKeyRYAYHAZCKMGVBY-UHFFFAOYSA-N
XLogP7.57
TPSA225.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.10
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
tetrahydro-2H-pyran-4-yl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118547774
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-(hydroxymethyl)benzamide
CID 118537126
US11440913, Example 354
CID 142580782
US11440913, Example 356
CID 142580854
US11440913, Example 357
CID 142580893
US11440913, Example 343
CID 155074280
US11440913, Example 428
CID 155090224
4-[3-[4-Carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013212
4-[4-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013269
4-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013433
4-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 169551028

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide?
The IUPAC name of N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide (CID 160760881) is N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide.
What is the SMILES notation for N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide?
The canonical SMILES for N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide is CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)N4CCCC(C(O)c5ccc(F)cc5)C4)c3)ccc2n1.CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)N4CCCC(C(O)c5ccc(F)cc5)C4)c3)ccc2n1.
What is the InChIKey of N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide?
The InChIKey is RYAYHAZCKMGVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27FN6O3/c2*1-16-22(27(37)33-11-3-4-19(14-33)26(36)18-5-7-21(28)8-6-18)12-20(13-29-16)23-9-10-25-31-24(30-17(2)35)15-34(25)32-23/h2*5-10,12-13,15,19,26,36H,3-4,11,14H2,1-2H3,(H,30,35).
What are the key properties of N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide?
N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide has a molecular weight of 1005.10 g/mol, XLogP of 7.57, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[3-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-6-methyl-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide is sourced from PubChem (CID 160760881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).