5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one

C26H29F3N6O4 — CID 170114407

IUPAC5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(N3CCN(C(=O)C4COC4)CC3)c(=O)[nH]c12
InChIInChI=1S/C26H29F3N6O4/c1-14(17-4-3-5-19(21(17)27)26(28,29)13-36)30-23-18-10-20(24(37)31-22(18)15(2)32-33-23)34-6-8-35(9-7-34)25(38)16-11-39-12-16/h3-5,10,14,16,36H,6-9,11-13H2,1-2H3,(H,30,33)(H,31,37)/t14-/m1/s1
InChIKeyJSCOMVAFEAYILF-CQSZACIVSA-N
MW546.55 g/mol
LogP2.32
Rot. Bonds7

About 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one

5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one (PubChem CID 170114407) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one
PubChem CID170114407
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC Name5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(N3CCN(C(=O)C4COC4)CC3)c(=O)[nH]c12
InChIInChI=1S/C26H29F3N6O4/c1-14(17-4-3-5-19(21(17)27)26(28,29)13-36)30-23-18-10-20(24(37)31-22(18)15(2)32-33-23)34-6-8-35(9-7-34)25(38)16-11-39-12-16/h3-5,10,14,16,36H,6-9,11-13H2,1-2H3,(H,30,33)(H,31,37)/t14-/m1/s1
InChIKeyJSCOMVAFEAYILF-CQSZACIVSA-N
XLogP2.32
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one 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

[4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethyl]amino]-8-methyl-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170113360
5-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114231
[4-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112749
[4-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112786
5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-8-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170113991
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-(methoxymethyl)-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194866
3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114325
2-[3-[(1R)-1-[[3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170114740
(8aR)-2-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 170111662
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
CID 169194578
[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
CID 171504225
2-[3-[(1R)-1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170112972

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one (CID 170114407) is 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one.
What is the SMILES notation for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one?
The canonical SMILES for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(N3CCN(C(=O)C4COC4)CC3)c(=O)[nH]c12.
What is the InChIKey of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one?
The InChIKey is JSCOMVAFEAYILF-CQSZACIVSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-14(17-4-3-5-19(21(17)27)26(28,29)13-36)30-23-18-10-20(24(37)31-22(18)15(2)32-33-23)34-6-8-35(9-7-34)25(38)16-11-39-12-16/h3-5,10,14,16,36H,6-9,11-13H2,1-2H3,(H,30,33)(H,31,37)/t14-/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one?
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one has a molecular weight of 546.55 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one is sourced from PubChem (CID 170114407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).