1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine

C20H22F3N5O2 — CID 169153996

IUPAC1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCOc1ccc(-c2nnc(NC3CCCN(C)C3)n3cccc23)c(OC(F)(F)F)c1
InChIInChI=1S/C20H22F3N5O2/c1-27-9-3-5-13(12-27)24-19-26-25-18(16-6-4-10-28(16)19)15-8-7-14(29-2)11-17(15)30-20(21,22)23/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3,(H,24,26)
InChIKeyJYPFESOOVDAUAE-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.81
Rot. Bonds5

About 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine

1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 169153996) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID169153996
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCOc1ccc(-c2nnc(NC3CCCN(C)C3)n3cccc23)c(OC(F)(F)F)c1
InChIInChI=1S/C20H22F3N5O2/c1-27-9-3-5-13(12-27)24-19-26-25-18(16-6-4-10-28(16)19)15-8-7-14(29-2)11-17(15)30-20(21,22)23/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3,(H,24,26)
InChIKeyJYPFESOOVDAUAE-UHFFFAOYSA-N
XLogP3.81
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153980
1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
CID 176769561
1-(2-cyclopropyl-4-methoxyphenyl)-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169154103
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852361
2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
CID 171852733
1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852788
2-[(3R)-3-[[8-fluoro-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
CID 176769471
2-methyl-N-[(3R)-1-methylpiperidin-3-yl]-4-[4-methyl-2-(trifluoromethoxy)phenyl]pyrazolo[1,5-d][1,2,4]triazin-7-amine
CID 171852474
cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
CID 176769700
3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol
CID 169153845
3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
CID 166460054
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852271

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 169153996) is 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine is COc1ccc(-c2nnc(NC3CCCN(C)C3)n3cccc23)c(OC(F)(F)F)c1.
What is the InChIKey of 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is JYPFESOOVDAUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-27-9-3-5-13(12-27)24-19-26-25-18(16-6-4-10-28(16)19)15-8-7-14(29-2)11-17(15)30-20(21,22)23/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3,(H,24,26).
What are the key properties of 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine?
1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 421.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 169153996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).