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

C19H20F3N5O — CID 166460056

IUPAC2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccn23)C1
InChIInChI=1S/C19H20F3N5O/c1-26-8-2-4-13(11-26)23-18-25-24-17(15-5-3-9-27(15)18)14-7-6-12(10-16(14)28)19(20,21)22/h3,5-7,9-10,13,28H,2,4,8,11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyYZEONVUVDPZKKN-CYBMUJFWSA-N
MW391.40 g/mol
LogP3.63
Rot. Bonds3

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

2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 166460056) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID166460056
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccn23)C1
InChIInChI=1S/C19H20F3N5O/c1-26-8-2-4-13(11-26)23-18-25-24-17(15-5-3-9-27(15)18)14-7-6-12(10-16(14)28)19(20,21)22/h3,5-7,9-10,13,28H,2,4,8,11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyYZEONVUVDPZKKN-CYBMUJFWSA-N
XLogP3.63
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol (CID 166460056) is 2-[4-[[(3R)-1-methylpiperidin-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-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccn23)C1.
What is the InChIKey of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is YZEONVUVDPZKKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-26-8-2-4-13(11-26)23-18-25-24-17(15-5-3-9-27(15)18)14-7-6-12(10-16(14)28)19(20,21)22/h3,5-7,9-10,13,28H,2,4,8,11H2,1H3,(H,23,25)/t13-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 391.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166460056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).