N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine

C21H20F3N5O — CID 171504108

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine
SMILESC[C@@H](Nc1cnnc2ncc(N3CC4CC(C3)O4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H20F3N5O/c1-11(15-3-2-4-16(19(15)22)20(23)24)27-18-8-26-28-21-17(18)5-12(7-25-21)29-9-13-6-14(10-29)30-13/h2-5,7-8,11,13-14,20H,6,9-10H2,1H3,(H,25,27,28)/t11-,13?,14?/m1/s1
InChIKeyYJALRGBZTNBVDX-LMWSTFAQSA-N
MW415.42 g/mol
LogP4.25
Rot. Bonds5

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine (PubChem CID 171504108) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine
PubChem CID171504108
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine
SMILESC[C@@H](Nc1cnnc2ncc(N3CC4CC(C3)O4)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H20F3N5O/c1-11(15-3-2-4-16(19(15)22)20(23)24)27-18-8-26-28-21-17(18)5-12(7-25-21)29-9-13-6-14(10-29)30-13/h2-5,7-8,11,13-14,20H,6,9-10H2,1H3,(H,25,27,28)/t11-,13?,14?/m1/s1
InChIKeyYJALRGBZTNBVDX-LMWSTFAQSA-N
XLogP4.25
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine with MolForge

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cinnolin-4-amine
CID 171504347
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(2S)-2-methylmorpholin-4-yl]cinnolin-4-amine
CID 171503964
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
CID 171504190
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(furan-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504042
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(dimethylamino)piperidin-1-yl]cinnolin-4-amine
CID 171503953
6-[(9aR)-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]cinnolin-4-amine
CID 171504343
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504185
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
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
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine
CID 171504349
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine (CID 171504108) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine is C[C@@H](Nc1cnnc2ncc(N3CC4CC(C3)O4)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine?
The InChIKey is YJALRGBZTNBVDX-LMWSTFAQSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-11(15-3-2-4-16(19(15)22)20(23)24)27-18-8-26-28-21-17(18)5-12(7-25-21)29-9-13-6-14(10-29)30-13/h2-5,7-8,11,13-14,20H,6,9-10H2,1H3,(H,25,27,28)/t11-,13?,14?/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine has a molecular weight of 415.42 g/mol, XLogP of 4.25, 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-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-c]pyridazin-4-amine is sourced from PubChem (CID 171504108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).