2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol

C18H18F3N5O — CID 171852464

IUPAC2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCNC2)n2cccc12
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)11-5-6-13(15(27)9-11)16-14-4-2-8-26(14)17(25-24-16)23-12-3-1-7-22-10-12/h2,4-6,8-9,12,22,27H,1,3,7,10H2,(H,23,25)/t12-/m1/s1
InChIKeyMZCQKSZMORMGJM-GFCCVEGCSA-N
MW377.37 g/mol
LogP3.28
Rot. Bonds3

About 2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852464) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852464
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCNC2)n2cccc12
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)11-5-6-13(15(27)9-11)16-14-4-2-8-26(14)17(25-24-16)23-12-3-1-7-22-10-12/h2,4-6,8-9,12,22,27H,1,3,7,10H2,(H,23,25)/t12-/m1/s1
InChIKeyMZCQKSZMORMGJM-GFCCVEGCSA-N
XLogP3.28
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852562
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-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852103
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852420
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-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol
CID 176769485
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
1-[2,4-bis(trifluoromethyl)phenyl]-N-cyclohexylimidazo[1,5-d][1,2,4]triazin-4-amine
CID 169153953
5-ethynyl-2-[6-[[(3R)-piperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
CID 171545243

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852464) is 2-[4-[[(3R)-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)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCNC2)n2cccc12.
What is the InChIKey of 2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is MZCQKSZMORMGJM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)11-5-6-13(15(27)9-11)16-14-4-2-8-26(14)17(25-24-16)23-12-3-1-7-22-10-12/h2,4-6,8-9,12,22,27H,1,3,7,10H2,(H,23,25)/t12-/m1/s1.
What are the key properties of 2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 377.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).