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

C24H24FN5O3 — CID 170113503

IUPACN-[(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
SMILESCOc1nc2c(C)nnc(N[C@H](C)c3cccc4c(F)coc34)c2cc1N1CC2CC1CO2
InChIInChI=1S/C24H24FN5O3/c1-12(16-5-4-6-17-19(25)11-33-22(16)17)26-23-18-8-20(30-9-15-7-14(30)10-32-15)24(31-3)27-21(18)13(2)28-29-23/h4-6,8,11-12,14-15H,7,9-10H2,1-3H3,(H,26,29)/t12-,14?,15?/m1/s1
InChIKeyBOAZBEPPBKGWLC-LRVUVFPRSA-N
MW449.49 g/mol
LogP4.38
Rot. Bonds5

About 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

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 (PubChem CID 170113503) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170113503
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC NameN-[(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
SMILESCOc1nc2c(C)nnc(N[C@H](C)c3cccc4c(F)coc34)c2cc1N1CC2CC1CO2
InChIInChI=1S/C24H24FN5O3/c1-12(16-5-4-6-17-19(25)11-33-22(16)17)26-23-18-8-20(30-9-15-7-14(30)10-32-15)24(31-3)27-21(18)13(2)28-29-23/h4-6,8,11-12,14-15H,7,9-10H2,1-3H3,(H,26,29)/t12-,14?,15?/m1/s1
InChIKeyBOAZBEPPBKGWLC-LRVUVFPRSA-N
XLogP4.38
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954236
3-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113731
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-methoxy-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170113736
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methoxy-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]propan-2-ol
CID 170113512
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-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-8-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170113991
4-methyl-N-[(1R)-1-[3-methyl-2-(trifluoromethyl)phenyl]ethyl]-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-amine
CID 158977891
3-[(1R)-1-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-(trifluoromethyl)benzonitrile
CID 156527344
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
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
5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114055
1-[3-[(1R)-1-[[2,8-dimethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 170114864

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc2c(C)nnc(N[C@H](C)c3cccc4c(F)coc34)c2cc1N1CC2CC1CO2.
What is the InChIKey of 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?
The InChIKey is BOAZBEPPBKGWLC-LRVUVFPRSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-12(16-5-4-6-17-19(25)11-33-22(16)17)26-23-18-8-20(30-9-15-7-14(30)10-32-15)24(31-3)27-21(18)13(2)28-29-23/h4-6,8,11-12,14-15H,7,9-10H2,1-3H3,(H,26,29)/t12-,14?,15?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 449.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170113503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).