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

C23H23F2N5O2 — CID 170114935

IUPACN-[(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
SMILESC[C@@H](Nc1nncc2ncc(N3C4CCC3COC4)cc12)c1cccc2c1OCC2(F)F
InChIInChI=1S/C23H23F2N5O2/c1-13(17-3-2-4-19-21(17)32-12-23(19,24)25)28-22-18-7-16(8-26-20(18)9-27-29-22)30-14-5-6-15(30)11-31-10-14/h2-4,7-9,13-15H,5-6,10-12H2,1H3,(H,28,29)/t13-,14?,15?/m1/s1
InChIKeyQMFYFXOAJCYCDM-WLYUNCDWSA-N
MW439.47 g/mol
LogP4.05
Rot. Bonds4

About 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

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 (PubChem CID 170114935) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170114935
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC NameN-[(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
SMILESC[C@@H](Nc1nncc2ncc(N3C4CCC3COC4)cc12)c1cccc2c1OCC2(F)F
InChIInChI=1S/C23H23F2N5O2/c1-13(17-3-2-4-19-21(17)32-12-23(19,24)25)28-22-18-7-16(8-26-20(18)9-27-29-22)30-14-5-6-15(30)11-31-10-14/h2-4,7-9,13-15H,5-6,10-12H2,1H3,(H,28,29)/t13-,14?,15?/m1/s1
InChIKeyQMFYFXOAJCYCDM-WLYUNCDWSA-N
XLogP4.05
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(2,3-difluorophenyl)ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954188
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954246
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
2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
CID 170112930
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-[difluoro-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]methyl]cyclopropan-1-ol
CID 170112918
1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethylazanium
CID 163894283
(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethanamine
CID 138750557
8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112911
6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]cinnolin-4-amine
CID 171503927
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1nncc2ncc(N3C4CCC3COC4)cc12)c1cccc2c1OCC2(F)F.
What is the InChIKey of 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?
The InChIKey is QMFYFXOAJCYCDM-WLYUNCDWSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-13(17-3-2-4-19-21(17)32-12-23(19,24)25)28-22-18-7-16(8-26-20(18)9-27-29-22)30-14-5-6-15(30)11-31-10-14/h2-4,7-9,13-15H,5-6,10-12H2,1H3,(H,28,29)/t13-,14?,15?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170114935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).