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

C22H22FN5O3 — CID 170113991

IUPAC5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-8-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc3c(F)coc23)c2cc(N3CCOCC3)c(=O)[nH]c12
InChIInChI=1S/C22H22FN5O3/c1-12(14-4-3-5-15-17(23)11-31-20(14)15)24-21-16-10-18(28-6-8-30-9-7-28)22(29)25-19(16)13(2)26-27-21/h3-5,10-12H,6-9H2,1-2H3,(H,24,27)(H,25,29)/t12-/m1/s1
InChIKeyKBQSMEZBMYUORO-GFCCVEGCSA-N
MW423.45 g/mol
LogP3.52
Rot. Bonds4

About 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

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 (PubChem CID 170113991) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-8-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazin-2-one
PubChem CID170113991
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-8-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc3c(F)coc23)c2cc(N3CCOCC3)c(=O)[nH]c12
InChIInChI=1S/C22H22FN5O3/c1-12(14-4-3-5-15-17(23)11-31-20(14)15)24-21-16-10-18(28-6-8-30-9-7-28)22(29)25-19(16)13(2)26-27-21/h3-5,10-12H,6-9H2,1-2H3,(H,24,27)(H,25,29)/t12-/m1/s1
InChIKeyKBQSMEZBMYUORO-GFCCVEGCSA-N
XLogP3.52
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine
CID 170112512
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
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
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
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-2-methoxy-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[2,3-d]pyridazin-5-amine
CID 170113503
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine
CID 170114735
8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[[(3R)-4-methylmorpholin-3-yl]methyl]pyrrolo[3,2-g]phthalazin-2-one
CID 167310903
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-fluoro-1-benzofuran-7-yl)ethyl]amino]-8-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(N[C@H](C)c2cccc3c(F)coc23)c2cc(N3CCOCC3)c(=O)[nH]c12.
What is the InChIKey of 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?
The InChIKey is KBQSMEZBMYUORO-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-12(14-4-3-5-15-17(23)11-31-20(14)15)24-21-16-10-18(28-6-8-30-9-7-28)22(29)25-19(16)13(2)26-27-21/h3-5,10-12H,6-9H2,1-2H3,(H,24,27)(H,25,29)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170113991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).