1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine

C21H22F3N5O — CID 171852341

IUPAC1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O/c1-29-9-3-4-13(12-29)26-20-17-11-25-8-7-15(17)19(27-28-20)16-6-5-14(30-2)10-18(16)21(22,23)24/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyWCDDAIFNAIFSAH-CYBMUJFWSA-N
MW417.44 g/mol
LogP4.23
Rot. Bonds4

About 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine

1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 171852341) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID171852341
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O/c1-29-9-3-4-13(12-29)26-20-17-11-25-8-7-15(17)19(27-28-20)16-6-5-14(30-2)10-18(16)21(22,23)24/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyWCDDAIFNAIFSAH-CYBMUJFWSA-N
XLogP4.23
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-methylpiperidin-3-yl]-1-[4-methyl-2-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852574
formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 175599345
1-(2,4-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852703
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852526
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852633
1-(3-fluoro-4-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 169230290
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
CID 175599365
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
1-[2-(difluoromethyl)phenyl]-N-(1-methylpiperidin-3-yl)pyrido[3,4-d]pyridazin-4-amine
CID 170165090
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
5-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
CID 171852773

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine (CID 171852341) is 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine is COc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is WCDDAIFNAIFSAH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-29-9-3-4-13(12-29)26-20-17-11-25-8-7-15(17)19(27-28-20)16-6-5-14(30-2)10-18(16)21(22,23)24/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine?
1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 417.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 171852341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).