5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine

C21H21F3N4O2 — CID 168985396

IUPAC5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine
SMILESCc1nnc(NC(C)c2cccc(C(F)(F)F)c2)c2nc(O[C@H]3CCOC3)ccc12
InChIInChI=1S/C21H21F3N4O2/c1-12(14-4-3-5-15(10-14)21(22,23)24)25-20-19-17(13(2)27-28-20)6-7-18(26-19)30-16-8-9-29-11-16/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,25,28)/t12?,16-/m0/s1
InChIKeyRJNGQTMYJGAMAK-INSVYWFGSA-N
MW418.42 g/mol
LogP4.69
Rot. Bonds5

About 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine

5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine (PubChem CID 168985396) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine.

Molecular Properties

Compound Name5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine
PubChem CID168985396
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine
SMILESCc1nnc(NC(C)c2cccc(C(F)(F)F)c2)c2nc(O[C@H]3CCOC3)ccc12
InChIInChI=1S/C21H21F3N4O2/c1-12(14-4-3-5-15(10-14)21(22,23)24)25-20-19-17(13(2)27-28-20)6-7-18(26-19)30-16-8-9-29-11-16/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,25,28)/t12?,16-/m0/s1
InChIKeyRJNGQTMYJGAMAK-INSVYWFGSA-N
XLogP4.69
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985309
5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine
CID 168985291
8-methyl-3-[(3S)-oxolan-3-yl]oxy-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985376
1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 168985356
1,8-dimethyl-3-(oxan-4-yl)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-2-one
CID 176733421
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
8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112966
1-(oxolan-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 115704677
[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112748
7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146450
3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112364
3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
CID 169194932

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine?
The IUPAC name of 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine (CID 168985396) is 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine.
What is the SMILES notation for 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine?
The canonical SMILES for 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine is Cc1nnc(NC(C)c2cccc(C(F)(F)F)c2)c2nc(O[C@H]3CCOC3)ccc12.
What is the InChIKey of 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine?
The InChIKey is RJNGQTMYJGAMAK-INSVYWFGSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12(14-4-3-5-15(10-14)21(22,23)24)25-20-19-17(13(2)27-28-20)6-7-18(26-19)30-16-8-9-29-11-16/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,25,28)/t12?,16-/m0/s1.
What are the key properties of 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine?
5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine has a molecular weight of 418.42 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine is sourced from PubChem (CID 168985396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).