1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine

C22H26F3N5O2 — CID 171852643

IUPAC1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCOCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)n2ccc(C)c12
InChIInChI=1S/C22H26F3N5O2/c1-14-8-10-30-20(14)19(27-28-21(30)26-16-5-4-9-29(2)12-16)17-7-6-15(22(23,24)25)11-18(17)32-13-31-3/h6-8,10-11,16H,4-5,9,12-13H2,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyIELOQFMWLNDFOO-MRXNPFEDSA-N
MW449.48 g/mol
LogP4.21
Rot. Bonds6

About 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine

1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 171852643) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID171852643
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCOCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)n2ccc(C)c12
InChIInChI=1S/C22H26F3N5O2/c1-14-8-10-30-20(14)19(27-28-21(30)26-16-5-4-9-29(2)12-16)17-7-6-15(22(23,24)25)11-18(17)32-13-31-3/h6-8,10-11,16H,4-5,9,12-13H2,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyIELOQFMWLNDFOO-MRXNPFEDSA-N
XLogP4.21
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(3R)-1-methylpiperidin-3-yl]-4-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrazolo[1,5-d][1,2,4]triazin-7-amine
CID 177370169
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-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid
CID 175599265
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 175599350
[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
CID 171852081
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-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153996
1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
CID 176769561
4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599366
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
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-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 171852643) is 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is COCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)n2ccc(C)c12.
What is the InChIKey of 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is IELOQFMWLNDFOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-14-8-10-30-20(14)19(27-28-21(30)26-16-5-4-9-29(2)12-16)17-7-6-15(22(23,24)25)11-18(17)32-13-31-3/h6-8,10-11,16H,4-5,9,12-13H2,1-3H3,(H,26,28)/t16-/m1/s1.
What are the key properties of 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 449.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 171852643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).