3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol

C19H19F3N4O2 — CID 169153845

IUPAC3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol
SMILESCOc1ccc(-c2nnc(NC3CC(O)C3)n3cccc23)c(CC(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O2/c1-28-14-4-5-15(11(7-14)10-19(20,21)22)17-16-3-2-6-26(16)18(25-24-17)23-12-8-13(27)9-12/h2-7,12-13,27H,8-10H2,1H3,(H,23,25)
InChIKeyNNWRAFIWWHQRJL-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.44
Rot. Bonds5

About 3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol

3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol (PubChem CID 169153845) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol
PubChem CID169153845
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol
SMILESCOc1ccc(-c2nnc(NC3CC(O)C3)n3cccc23)c(CC(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O2/c1-28-14-4-5-15(11(7-14)10-19(20,21)22)17-16-3-2-6-26(16)18(25-24-17)23-12-8-13(27)9-12/h2-7,12-13,27H,8-10H2,1H3,(H,23,25)
InChIKeyNNWRAFIWWHQRJL-UHFFFAOYSA-N
XLogP3.44
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153980
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
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
1-[[1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-2-methylpropan-2-ol
CID 170139395
1-(2-cyclopropyl-4-methoxyphenyl)-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169154103
2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852464
cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
CID 176769520
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
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-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
CID 176769561
1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852103

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol?
The IUPAC name of 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) is 3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol.
What is the SMILES notation for 3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol?
The canonical SMILES for 3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol is COc1ccc(-c2nnc(NC3CC(O)C3)n3cccc23)c(CC(F)(F)F)c1.
What is the InChIKey of 3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol?
The InChIKey is NNWRAFIWWHQRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-28-14-4-5-15(11(7-14)10-19(20,21)22)17-16-3-2-6-26(16)18(25-24-17)23-12-8-13(27)9-12/h2-7,12-13,27H,8-10H2,1H3,(H,23,25).
What are the key properties of 3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol?
3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol has a molecular weight of 392.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 169153845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).