2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol

C14H17F3N4O — CID 70673490

IUPAC2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol
SMILESC=C(NCC(C)(C)CO)c1c[nH]c2ncc(C(F)(F)F)nc12
InChIInChI=1S/C14H17F3N4O/c1-8(20-6-13(2,3)7-22)9-4-18-12-11(9)21-10(5-19-12)14(15,16)17/h4-5,20,22H,1,6-7H2,2-3H3,(H,18,19)
InChIKeyULFYRJMQTRYUDI-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.56
Rot. Bonds5

About 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol

2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol (PubChem CID 70673490) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol
PubChem CID70673490
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol
SMILESC=C(NCC(C)(C)CO)c1c[nH]c2ncc(C(F)(F)F)nc12
InChIInChI=1S/C14H17F3N4O/c1-8(20-6-13(2,3)7-22)9-4-18-12-11(9)21-10(5-19-12)14(15,16)17/h4-5,20,22H,1,6-7H2,2-3H3,(H,18,19)
InChIKeyULFYRJMQTRYUDI-UHFFFAOYSA-N
XLogP2.56
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol (CID 70673490) is 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol is C=C(NCC(C)(C)CO)c1c[nH]c2ncc(C(F)(F)F)nc12.
What is the InChIKey of 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol?
The InChIKey is ULFYRJMQTRYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-8(20-6-13(2,3)7-22)9-4-18-12-11(9)21-10(5-19-12)14(15,16)17/h4-5,20,22H,1,6-7H2,2-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol?
2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol has a molecular weight of 314.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-[2-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenylamino]propan-1-ol is sourced from PubChem (CID 70673490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).