4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide

C19H17F4N5O5S — CID 144981998

IUPAC4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)C[C@](C)(O)C2OC2Nc2cnc(C#N)c(C(F)(F)F)n2)cc1F
InChIInChI=1S/C19H17F4N5O5S/c1-18(30,8-34(31,32)9-3-4-10(11(20)5-9)16(29)25-2)15-17(33-15)28-13-7-26-12(6-24)14(27-13)19(21,22)23/h3-5,7,15,17,30H,8H2,1-2H3,(H,25,29)(H,27,28)/t15?,17?,18-/m0/s1
InChIKeyKAFXRGNNNOKPJM-VJFUWPCTSA-N
MW503.43 g/mol
LogP1.23
Rot. Bonds7

About 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide

4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide (PubChem CID 144981998) has the molecular formula C19H17F4N5O5S and a molecular weight of 503.43 g/mol. Its IUPAC name is 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide
PubChem CID144981998
Molecular FormulaC19H17F4N5O5S
Molecular Weight503.43 g/mol
Exact Mass503.09
IUPAC Name4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)C[C@](C)(O)C2OC2Nc2cnc(C#N)c(C(F)(F)F)n2)cc1F
InChIInChI=1S/C19H17F4N5O5S/c1-18(30,8-34(31,32)9-3-4-10(11(20)5-9)16(29)25-2)15-17(33-15)28-13-7-26-12(6-24)14(27-13)19(21,22)23/h3-5,7,15,17,30H,8H2,1-2H3,(H,25,29)(H,27,28)/t15?,17?,18-/m0/s1
InChIKeyKAFXRGNNNOKPJM-VJFUWPCTSA-N
XLogP1.23
TPSA157.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide (CID 144981998) is 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(S(=O)(=O)C[C@](C)(O)C2OC2Nc2cnc(C#N)c(C(F)(F)F)n2)cc1F.
What is the InChIKey of 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide?
The InChIKey is KAFXRGNNNOKPJM-VJFUWPCTSA-N. The full InChI is InChI=1S/C19H17F4N5O5S/c1-18(30,8-34(31,32)9-3-4-10(11(20)5-9)16(29)25-2)15-17(33-15)28-13-7-26-12(6-24)14(27-13)19(21,22)23/h3-5,7,15,17,30H,8H2,1-2H3,(H,25,29)(H,27,28)/t15?,17?,18-/m0/s1.
What are the key properties of 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide?
4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide has a molecular weight of 503.43 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[3-[[5-cyano-6-(trifluoromethyl)pyrazin-2-yl]amino]oxiran-2-yl]-2-hydroxypropyl]sulfonyl-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 144981998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).