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YLOQCCWGCSSSCB-UHFFFAOYSA-N

C17H18F3N5O3 — CID 149380624

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-ethylpyrazine-2-carboxamide
SMILESCCNC(=O)c1nc(-c2cc(C(O)(C(N)=O)C(F)(F)F)ccc2C)cnc1N
InChIInChI=1S/C17H18F3N5O3/c1-3-23-14(26)12-13(21)24-7-11(25-12)10-6-9(5-4-8(10)2)16(28,15(22)27)17(18,19)20/h4-7,28H,3H2,1-2H3,(H2,21,24)(H2,22,27)(H,23,26)
InChIKeyYLOQCCWGCSSSCB-UHFFFAOYSA-N
MW397.36 g/mol
LogP1.02
Rot. Bonds5

About YLOQCCWGCSSSCB-UHFFFAOYSA-N

YLOQCCWGCSSSCB-UHFFFAOYSA-N (PubChem CID 149380624) has the molecular formula C17H18F3N5O3 and a molecular weight of 397.36 g/mol. Its IUPAC name is 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-ethylpyrazine-2-carboxamide.

Molecular Properties

Compound NameYLOQCCWGCSSSCB-UHFFFAOYSA-N
PubChem CID149380624
Molecular FormulaC17H18F3N5O3
Molecular Weight397.36 g/mol
Exact Mass397.14
IUPAC Name3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-ethylpyrazine-2-carboxamide
SMILESCCNC(=O)c1nc(-c2cc(C(O)(C(N)=O)C(F)(F)F)ccc2C)cnc1N
InChIInChI=1S/C17H18F3N5O3/c1-3-23-14(26)12-13(21)24-7-11(25-12)10-6-9(5-4-8(10)2)16(28,15(22)27)17(18,19)20/h4-7,28H,3H2,1-2H3,(H2,21,24)(H2,22,27)(H,23,26)
InChIKeyYLOQCCWGCSSSCB-UHFFFAOYSA-N
XLogP1.02
TPSA144.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of YLOQCCWGCSSSCB-UHFFFAOYSA-N?
The IUPAC name of YLOQCCWGCSSSCB-UHFFFAOYSA-N (CID 149380624) is 3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-ethylpyrazine-2-carboxamide.
What is the SMILES notation for YLOQCCWGCSSSCB-UHFFFAOYSA-N?
The canonical SMILES for YLOQCCWGCSSSCB-UHFFFAOYSA-N is CCNC(=O)c1nc(-c2cc(C(O)(C(N)=O)C(F)(F)F)ccc2C)cnc1N.
What is the InChIKey of YLOQCCWGCSSSCB-UHFFFAOYSA-N?
The InChIKey is YLOQCCWGCSSSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O3/c1-3-23-14(26)12-13(21)24-7-11(25-12)10-6-9(5-4-8(10)2)16(28,15(22)27)17(18,19)20/h4-7,28H,3H2,1-2H3,(H2,21,24)(H2,22,27)(H,23,26).
What are the key properties of YLOQCCWGCSSSCB-UHFFFAOYSA-N?
YLOQCCWGCSSSCB-UHFFFAOYSA-N has a molecular weight of 397.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for YLOQCCWGCSSSCB-UHFFFAOYSA-N is sourced from PubChem (CID 149380624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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