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

C20H19F6N5O — CID 175599259

IUPAC2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)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]2CCCN(C(F)C(F)F)C2)n2cccc12
InChIInChI=1S/C20H19F6N5O/c21-17(22)18(23)30-7-1-3-12(10-30)27-19-29-28-16(14-4-2-8-31(14)19)13-6-5-11(9-15(13)32)20(24,25)26/h2,4-6,8-9,12,17-18,32H,1,3,7,10H2,(H,27,29)/t12-,18?/m1/s1
InChIKeyNCZIVHNFYKJNPS-GKOGFXNCSA-N
MW459.39 g/mol
LogP4.56
Rot. Bonds5

About 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

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 (PubChem CID 175599259) has the molecular formula C20H19F6N5O and a molecular weight of 459.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID175599259
Molecular FormulaC20H19F6N5O
Molecular Weight459.39 g/mol
Exact Mass459.15
IUPAC Name2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)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]2CCCN(C(F)C(F)F)C2)n2cccc12
InChIInChI=1S/C20H19F6N5O/c21-17(22)18(23)30-7-1-3-12(10-30)27-19-29-28-16(14-4-2-8-31(14)19)13-6-5-11(9-15(13)32)20(24,25)26/h2,4-6,8-9,12,17-18,32H,1,3,7,10H2,(H,27,29)/t12-,18?/m1/s1
InChIKeyNCZIVHNFYKJNPS-GKOGFXNCSA-N
XLogP4.56
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C(F)C(F)F)C2)n2cccc12.
What is the InChIKey of 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?
The InChIKey is NCZIVHNFYKJNPS-GKOGFXNCSA-N. The full InChI is InChI=1S/C20H19F6N5O/c21-17(22)18(23)30-7-1-3-12(10-30)27-19-29-28-16(14-4-2-8-31(14)19)13-6-5-11(9-15(13)32)20(24,25)26/h2,4-6,8-9,12,17-18,32H,1,3,7,10H2,(H,27,29)/t12-,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 459.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175599259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).