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

C21H23F4N5O2 — CID 176769529

IUPAC2-[(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
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(CCO)C3)n3ccc(F)c23)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F4N5O2/c1-32-14-4-5-15(16(11-14)21(23,24)25)18-19-17(22)6-8-30(19)20(28-27-18)26-13-3-2-7-29(12-13)9-10-31/h4-6,8,11,13,31H,2-3,7,9-10,12H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyFVSVYCQHFVYOGQ-CYBMUJFWSA-N
MW453.44 g/mol
LogP3.43
Rot. Bonds6

About 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

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 (PubChem CID 176769529) has the molecular formula C21H23F4N5O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID176769529
Molecular FormulaC21H23F4N5O2
Molecular Weight453.44 g/mol
Exact Mass453.18
IUPAC Name2-[(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
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(CCO)C3)n3ccc(F)c23)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F4N5O2/c1-32-14-4-5-15(16(11-14)21(23,24)25)18-19-17(22)6-8-30(19)20(28-27-18)26-13-3-2-7-29(12-13)9-10-31/h4-6,8,11,13,31H,2-3,7,9-10,12H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyFVSVYCQHFVYOGQ-CYBMUJFWSA-N
XLogP3.43
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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-[3-[[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
CID 170139776
8-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169154236
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-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 170139555
1-[4-methoxy-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-4-amine
CID 171852341
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
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
2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
CID 176769576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2nnc(N[C@@H]3CCCN(CCO)C3)n3ccc(F)c23)c(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is FVSVYCQHFVYOGQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23F4N5O2/c1-32-14-4-5-15(16(11-14)21(23,24)25)18-19-17(22)6-8-30(19)20(28-27-18)26-13-3-2-7-29(12-13)9-10-31/h4-6,8,11,13,31H,2-3,7,9-10,12H2,1H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176769529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).