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

C21H24F3N5O2 — CID 169153980

IUPACN-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCCN1CCCC(Nc2nnc(-c3ccc(OC)cc3OC(F)(F)F)c3cccn23)C1
InChIInChI=1S/C21H24F3N5O2/c1-3-28-10-4-6-14(13-28)25-20-27-26-19(17-7-5-11-29(17)20)16-9-8-15(30-2)12-18(16)31-21(22,23)24/h5,7-9,11-12,14H,3-4,6,10,13H2,1-2H3,(H,25,27)
InChIKeyPZOBNQBXPMVGSR-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.20
Rot. Bonds6

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

N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 169153980) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID169153980
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC NameN-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCCN1CCCC(Nc2nnc(-c3ccc(OC)cc3OC(F)(F)F)c3cccn23)C1
InChIInChI=1S/C21H24F3N5O2/c1-3-28-10-4-6-14(13-28)25-20-27-26-19(17-7-5-11-29(17)20)16-9-8-15(30-2)12-18(16)31-21(22,23)24/h5,7-9,11-12,14H,3-4,6,10,13H2,1-2H3,(H,25,27)
InChIKeyPZOBNQBXPMVGSR-UHFFFAOYSA-N
XLogP4.20
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153996
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
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
N-[(3R)-1-ethylpiperidin-3-yl]-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine
CID 176769522
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
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
2-[4-[[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852562
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
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
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852361
1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 170139555

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 169153980) is N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is CCN1CCCC(Nc2nnc(-c3ccc(OC)cc3OC(F)(F)F)c3cccn23)C1.
What is the InChIKey of N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is PZOBNQBXPMVGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-3-28-10-4-6-14(13-28)25-20-27-26-19(17-7-5-11-29(17)20)16-9-8-15(30-2)12-18(16)31-21(22,23)24/h5,7-9,11-12,14H,3-4,6,10,13H2,1-2H3,(H,25,27).
What are the key properties of N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 435.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 169153980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).