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

C22H26F3N5O2 — CID 171852562

IUPAC2-[4-[[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCC(C)(O)CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccn23)C1
InChIInChI=1S/C22H26F3N5O2/c1-21(2,32)13-29-9-3-5-15(12-29)26-20-28-27-19(17-6-4-10-30(17)20)16-8-7-14(11-18(16)31)22(23,24)25/h4,6-8,10-11,15,31-32H,3,5,9,12-13H2,1-2H3,(H,26,28)/t15-/m1/s1
InChIKeyFYGYDWYVKRHDEV-OAHLLOKOSA-N
MW449.48 g/mol
LogP3.77
Rot. Bonds5

About 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

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 (PubChem CID 171852562) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852562
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name2-[4-[[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCC(C)(O)CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccn23)C1
InChIInChI=1S/C22H26F3N5O2/c1-21(2,32)13-29-9-3-5-15(12-29)26-20-28-27-19(17-6-4-10-30(17)20)16-8-7-14(11-18(16)31)22(23,24)25/h4,6-8,10-11,15,31-32H,3,5,9,12-13H2,1-2H3,(H,26,28)/t15-/m1/s1
InChIKeyFYGYDWYVKRHDEV-OAHLLOKOSA-N
XLogP3.77
TPSA85.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 175599259
2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852464
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-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol
CID 176769485
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852361
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
N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153980
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
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-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 170139555
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccn23)C1.
What is the InChIKey of 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?
The InChIKey is FYGYDWYVKRHDEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-21(2,32)13-29-9-3-5-15(12-29)26-20-28-27-19(17-6-4-10-30(17)20)16-8-7-14(11-18(16)31)22(23,24)25/h4,6-8,10-11,15,31-32H,3,5,9,12-13H2,1-2H3,(H,26,28)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 449.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171852562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).