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

C21H21F3N4O2 — CID 168985309

IUPAC8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(NC(C)c2cccc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)cnc12
InChIInChI=1S/C21H21F3N4O2/c1-12(14-4-3-5-15(8-14)21(22,23)24)26-20-18-9-17(30-16-6-7-29-11-16)10-25-19(18)13(2)27-28-20/h3-5,8-10,12,16H,6-7,11H2,1-2H3,(H,26,28)/t12?,16-/m0/s1
InChIKeyNLOCFTOQHRXKBN-INSVYWFGSA-N
MW418.42 g/mol
LogP4.69
Rot. Bonds5

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

8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine (PubChem CID 168985309) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound Name8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
PubChem CID168985309
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(NC(C)c2cccc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)cnc12
InChIInChI=1S/C21H21F3N4O2/c1-12(14-4-3-5-15(8-14)21(22,23)24)26-20-18-9-17(30-16-6-7-29-11-16)10-25-19(18)13(2)27-28-20/h3-5,8-10,12,16H,6-7,11H2,1-2H3,(H,26,28)/t12?,16-/m0/s1
InChIKeyNLOCFTOQHRXKBN-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-2-(trifluoromethoxy)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985376
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-(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
3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112364
(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112665
[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
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
N,N-dimethyl-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]azetidine-3-carboxamide
CID 170112647
1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112069
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170112361

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of 8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine (CID 168985309) is 8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for 8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for 8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine is Cc1nnc(NC(C)c2cccc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)cnc12.
What is the InChIKey of 8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?
The InChIKey is NLOCFTOQHRXKBN-INSVYWFGSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12(14-4-3-5-15(8-14)21(22,23)24)26-20-18-9-17(30-16-6-7-29-11-16)10-25-19(18)13(2)27-28-20/h3-5,8-10,12,16H,6-7,11H2,1-2H3,(H,26,28)/t12?,16-/m0/s1.
What are the key properties of 8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine?
8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-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 8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 168985309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).