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

C22H23F2N5O — CID 168954188

IUPACN-[(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
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2F)c2cc(N3C4CCC3COC4)cnc12
InChIInChI=1S/C22H23F2N5O/c1-12(17-4-3-5-19(23)20(17)24)26-22-18-8-16(9-25-21(18)13(2)27-28-22)29-14-6-7-15(29)11-30-10-14/h3-5,8-9,12,14-15H,6-7,10-11H2,1-2H3,(H,26,28)/t12-,14?,15?/m1/s1
InChIKeyAVBIWVGEEXBUDD-LRVUVFPRSA-N
MW411.46 g/mol
LogP4.15
Rot. Bonds4

About 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

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 (PubChem CID 168954188) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID168954188
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-[(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
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2F)c2cc(N3C4CCC3COC4)cnc12
InChIInChI=1S/C22H23F2N5O/c1-12(17-4-3-5-19(23)20(17)24)26-22-18-8-16(9-25-21(18)13(2)27-28-22)29-14-6-7-15(29)11-30-10-14/h3-5,8-9,12,14-15H,6-7,10-11H2,1-2H3,(H,26,28)/t12-,14?,15?/m1/s1
InChIKeyAVBIWVGEEXBUDD-LRVUVFPRSA-N
XLogP4.15
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
[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
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
(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-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111923
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
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
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111209
1-[5-[[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111438
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
1-[5-[[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111430
(8aR)-2-[5-[[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 170111797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(N[C@H](C)c2cccc(F)c2F)c2cc(N3C4CCC3COC4)cnc12.
What is the InChIKey of 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?
The InChIKey is AVBIWVGEEXBUDD-LRVUVFPRSA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-12(17-4-3-5-19(23)20(17)24)26-22-18-8-16(9-25-21(18)13(2)27-28-22)29-14-6-7-15(29)11-30-10-14/h3-5,8-9,12,14-15H,6-7,10-11H2,1-2H3,(H,26,28)/t12-,14?,15?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168954188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).