N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine

C26H30F3N5O — CID 170011905

IUPACN-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)C)c2F)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C26H30F3N5O/c1-14(18-7-6-8-21(23(18)27)26(28,29)25(3,4)5)31-24-19-10-22(30-11-20(19)15(2)32-33-24)34-12-16-9-17(13-34)35-16/h6-8,10-11,14,16-17H,9,12-13H2,1-5H3,(H,31,33)/t14-,16?,17?/m1/s1
InChIKeyBUVYZHABCHXOMB-ODIFPOPNSA-N
MW485.55 g/mol
LogP5.76
Rot. Bonds5

About N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (PubChem CID 170011905) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
PubChem CID170011905
Molecular FormulaC26H30F3N5O
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC NameN-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)C)c2F)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C26H30F3N5O/c1-14(18-7-6-8-21(23(18)27)26(28,29)25(3,4)5)31-24-19-10-22(30-11-20(19)15(2)32-33-24)34-12-16-9-17(13-34)35-16/h6-8,10-11,14,16-17H,9,12-13H2,1-5H3,(H,31,33)/t14-,16?,17?/m1/s1
InChIKeyBUVYZHABCHXOMB-ODIFPOPNSA-N
XLogP5.76
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine with MolForge

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Related Compounds

N-[(1R)-1-(2-fluoro-4-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
CID 159641257
7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
CID 159340485
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 170110248
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 156526719
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 156527074
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
7-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159702275
1-[3-[(S)-amino-[[4-methyl-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 156527197
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 167638411
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159216239
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
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-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine (CID 170011905) is N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)C)c2F)c2cc(N3CC4CC(C3)O4)ncc12.
What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is BUVYZHABCHXOMB-ODIFPOPNSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-14(18-7-6-8-21(23(18)27)26(28,29)25(3,4)5)31-24-19-10-22(30-11-20(19)15(2)32-33-24)34-12-16-9-17(13-34)35-16/h6-8,10-11,14,16-17H,9,12-13H2,1-5H3,(H,31,33)/t14-,16?,17?/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 485.55 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,1-difluoro-2,2-dimethylpropyl)-2-fluorophenyl]ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 170011905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).