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

C21H19F3N4O2 — CID 168985291

IUPAC5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine
SMILESC=C(Nc1nnc(C)c2ccc(O[C@H]3CCOC3)nc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O2/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/h3-7,10,16H,1,8-9,11H2,2H3,(H,25,28)/t16-/m0/s1
InChIKeyOAXFUHSWWFUCKR-INIZCTEOSA-N
MW416.40 g/mol
LogP4.60
Rot. Bonds5

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

5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine (PubChem CID 168985291) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine.

Molecular Properties

Compound Name5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine
PubChem CID168985291
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine
SMILESC=C(Nc1nnc(C)c2ccc(O[C@H]3CCOC3)nc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O2/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/h3-7,10,16H,1,8-9,11H2,2H3,(H,25,28)/t16-/m0/s1
InChIKeyOAXFUHSWWFUCKR-INIZCTEOSA-N
XLogP4.60
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-8-amine
CID 168985396
8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985309
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
7-methoxy-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-amine
CID 142383065
2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527581
7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol
CID 160568838
N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
4-[3-(trifluoromethyl)phenoxy]oxane
CID 53217062
1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 168985356
3-iodo-6-[(3R)-oxolan-3-yl]oxypyridazine
CID 59277501
oxolan-3-yl 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylate
CID 102558626
[3-methyl-6-[(3S)-oxolan-3-yl]oxy-2-pyridinyl]methanamine
CID 175226728

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine?
The IUPAC name of 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine (CID 168985291) is 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]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]ethenyl]pyrido[2,3-d]pyridazin-8-amine?
The canonical SMILES for 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine is C=C(Nc1nnc(C)c2ccc(O[C@H]3CCOC3)nc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine?
The InChIKey is OAXFUHSWWFUCKR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N4O2/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/h3-7,10,16H,1,8-9,11H2,2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of 5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine?
5-methyl-2-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyridazin-8-amine has a molecular weight of 416.40 g/mol, XLogP of 4.60, 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]ethenyl]pyrido[2,3-d]pyridazin-8-amine is sourced from PubChem (CID 168985291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).