5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one

C22H23F2N5O3 — CID 170114174

IUPAC5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CC(C)(O)C3)c(=O)[nH]c12
InChIInChI=1S/C22H23F2N5O3/c1-11(13-5-4-6-15-18(13)32-10-22(15,23)24)25-19-14-7-16(29-8-21(3,31)9-29)20(30)26-17(14)12(2)27-28-19/h4-7,11,31H,8-10H2,1-3H3,(H,25,28)(H,26,30)/t11-/m1/s1
InChIKeyGUXYLJVZGCPHQH-LLVKDONJSA-N
MW443.45 g/mol
LogP2.85
Rot. Bonds4

About 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one

5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one (PubChem CID 170114174) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
PubChem CID170114174
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CC(C)(O)C3)c(=O)[nH]c12
InChIInChI=1S/C22H23F2N5O3/c1-11(13-5-4-6-15-18(13)32-10-22(15,23)24)25-19-14-7-16(29-8-21(3,31)9-29)20(30)26-17(14)12(2)27-28-19/h4-7,11,31H,8-10H2,1-3H3,(H,25,28)(H,26,30)/t11-/m1/s1
InChIKeyGUXYLJVZGCPHQH-LLVKDONJSA-N
XLogP2.85
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one with MolForge

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Related Compounds

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
1-[5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-3-methylazetidin-3-ol
CID 170110748
N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine
CID 176638241
5-[[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]amino]-8-methyl-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114397
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
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol
CID 157369848
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
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
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
CID 158695860
1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethylazanium
CID 163894283
N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 170114935
8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114068

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one (CID 170114174) is 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one.
What is the SMILES notation for 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one?
The canonical SMILES for 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one is Cc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CC(C)(O)C3)c(=O)[nH]c12.
What is the InChIKey of 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one?
The InChIKey is GUXYLJVZGCPHQH-LLVKDONJSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-11(13-5-4-6-15-18(13)32-10-22(15,23)24)25-19-14-7-16(29-8-21(3,31)9-29)20(30)26-17(14)12(2)27-28-19/h4-7,11,31H,8-10H2,1-3H3,(H,25,28)(H,26,30)/t11-/m1/s1.
What are the key properties of 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one?
5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one has a molecular weight of 443.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one is sourced from PubChem (CID 170114174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).