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

C22H23F2N5O2 — CID 170110748

IUPAC1-[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
SMILESCc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CC(C)(O)C3)cnc12
InChIInChI=1S/C22H23F2N5O2/c1-12(15-5-4-6-17-19(15)31-11-22(17,23)24)26-20-16-7-14(29-9-21(3,30)10-29)8-25-18(16)13(2)27-28-20/h4-8,12,30H,9-11H2,1-3H3,(H,26,28)/t12-/m1/s1
InChIKeyKMAYDOAFOQZBJG-GFCCVEGCSA-N
MW427.46 g/mol
LogP3.56
Rot. Bonds4

About 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

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 (PubChem CID 170110748) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170110748
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name1-[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
SMILESCc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CC(C)(O)C3)cnc12
InChIInChI=1S/C22H23F2N5O2/c1-12(15-5-4-6-17-19(15)31-11-22(17,23)24)26-20-16-7-14(29-9-21(3,30)10-29)8-25-18(16)13(2)27-28-20/h4-8,12,30H,9-11H2,1-3H3,(H,26,28)/t12-/m1/s1
InChIKeyKMAYDOAFOQZBJG-GFCCVEGCSA-N
XLogP3.56
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112128
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
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
CID 158695860
1-[5-[[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111438
1-[5-[[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111430
(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112055
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
1-[5-[[(1R)-1-[3-[difluoro-(1-hydroxycyclopropyl)methyl]-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]azetidin-3-ol
CID 170111447
[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
8-methyl-N-[(1R)-1-(2-methyl-3-pyridinyl)ethyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine
CID 170110443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CC(C)(O)C3)cnc12.
What is the InChIKey of 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?
The InChIKey is KMAYDOAFOQZBJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-12(15-5-4-6-17-19(15)31-11-22(17,23)24)26-20-16-7-14(29-9-21(3,30)10-29)8-25-18(16)13(2)27-28-20/h4-8,12,30H,9-11H2,1-3H3,(H,26,28)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170110748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).