2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol

C20H23F2N5O — CID 171852431

IUPAC2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol
SMILESCCN1C[C@H](F)C[C@@H](Nc2nnc(-c3c(O)cc(C)cc3F)c3cccn23)C1
InChIInChI=1S/C20H23F2N5O/c1-3-26-10-13(21)9-14(11-26)23-20-25-24-19(16-5-4-6-27(16)20)18-15(22)7-12(2)8-17(18)28/h4-8,13-14,28H,3,9-11H2,1-2H3,(H,23,25)/t13-,14-/m1/s1
InChIKeyUSSJYYMZLXIIJD-ZIAGYGMSSA-N
MW387.43 g/mol
LogP3.39
Rot. Bonds4

About 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol

2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol (PubChem CID 171852431) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol.

Molecular Properties

Compound Name2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol
PubChem CID171852431
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol
SMILESCCN1C[C@H](F)C[C@@H](Nc2nnc(-c3c(O)cc(C)cc3F)c3cccn23)C1
InChIInChI=1S/C20H23F2N5O/c1-3-26-10-13(21)9-14(11-26)23-20-25-24-19(16-5-4-6-27(16)20)18-15(22)7-12(2)8-17(18)28/h4-8,13-14,28H,3,9-11H2,1-2H3,(H,23,25)/t13-,14-/m1/s1
InChIKeyUSSJYYMZLXIIJD-ZIAGYGMSSA-N
XLogP3.39
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol with MolForge

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Related Compounds

3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
CID 166460054
3-fluoro-5-methyl-2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
CID 175599286
3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol
CID 171852223
(3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol
CID 171852091
5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid
CID 175599335
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
CID 169154111
1-[2-(difluoromethoxy)-6-fluoro-4-methylphenyl]-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852294
[5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate
CID 171852169
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
5-chloro-2-[2-[[(3S,5S)-1-ethyl-5-fluoropiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
CID 170157830
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol?
The IUPAC name of 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol (CID 171852431) is 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol.
What is the SMILES notation for 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol?
The canonical SMILES for 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol is CCN1C[C@H](F)C[C@@H](Nc2nnc(-c3c(O)cc(C)cc3F)c3cccn23)C1.
What is the InChIKey of 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol?
The InChIKey is USSJYYMZLXIIJD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-3-26-10-13(21)9-14(11-26)23-20-25-24-19(16-5-4-6-27(16)20)18-15(22)7-12(2)8-17(18)28/h4-8,13-14,28H,3,9-11H2,1-2H3,(H,23,25)/t13-,14-/m1/s1.
What are the key properties of 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol?
2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol has a molecular weight of 387.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol is sourced from PubChem (CID 171852431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).