2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol

C21H24F3N5O2 — CID 171852733

IUPAC2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(CCO)C3)n3cccc23)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N5O2/c1-31-15-6-7-16(17(12-15)21(22,23)24)19-18-5-3-9-29(18)20(27-26-19)25-14-4-2-8-28(13-14)10-11-30/h3,5-7,9,12,14,30H,2,4,8,10-11,13H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyKGTSMBOBLNKDDI-CQSZACIVSA-N
MW435.45 g/mol
LogP3.29
Rot. Bonds6

About 2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol

2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol (PubChem CID 171852733) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
PubChem CID171852733
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(CCO)C3)n3cccc23)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N5O2/c1-31-15-6-7-16(17(12-15)21(22,23)24)19-18-5-3-9-29(18)20(27-26-19)25-14-4-2-8-28(13-14)10-11-30/h3,5-7,9,12,14,30H,2,4,8,10-11,13H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyKGTSMBOBLNKDDI-CQSZACIVSA-N
XLogP3.29
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-3-[[8-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
CID 176769529
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
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-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153996
2-[3-[[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
CID 170139776
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
1-(2-cyclopropyl-4-methoxyphenyl)-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169154103
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
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
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
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 2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol?
The IUPAC name of 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) is 2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol is COc1ccc(-c2nnc(N[C@@H]3CCCN(CCO)C3)n3cccc23)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol?
The InChIKey is KGTSMBOBLNKDDI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-31-15-6-7-16(17(12-15)21(22,23)24)19-18-5-3-9-29(18)20(27-26-19)25-14-4-2-8-28(13-14)10-11-30/h3,5-7,9,12,14,30H,2,4,8,10-11,13H2,1H3,(H,25,27)/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol?
2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol has a molecular weight of 435.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol is sourced from PubChem (CID 171852733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).