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YZFMRDQAGHJMER-UHFFFAOYSA-N

C21H19F3N6O4S — CID 139503421

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

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]acetamide
SMILESO=C(Cc1ccnc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C21H19F3N6O4S/c22-21(23,24)12-34-19-11-25-10-17(29-19)13-1-3-14(4-2-13)27-18(31)9-15-7-8-26-20(28-15)30-35(32,33)16-5-6-16/h1-4,7-8,10-11,16H,5-6,9,12H2,(H,27,31)(H,26,28,30)
InChIKeyYZFMRDQAGHJMER-UHFFFAOYSA-N
MW508.48 g/mol
LogP2.96
Rot. Bonds9

About YZFMRDQAGHJMER-UHFFFAOYSA-N

YZFMRDQAGHJMER-UHFFFAOYSA-N (PubChem CID 139503421) has the molecular formula C21H19F3N6O4S and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameYZFMRDQAGHJMER-UHFFFAOYSA-N
PubChem CID139503421
Molecular FormulaC21H19F3N6O4S
Molecular Weight508.48 g/mol
Exact Mass508.11
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]acetamide
SMILESO=C(Cc1ccnc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C21H19F3N6O4S/c22-21(23,24)12-34-19-11-25-10-17(29-19)13-1-3-14(4-2-13)27-18(31)9-15-7-8-26-20(28-15)30-35(32,33)16-5-6-16/h1-4,7-8,10-11,16H,5-6,9,12H2,(H,27,31)(H,26,28,30)
InChIKeyYZFMRDQAGHJMER-UHFFFAOYSA-N
XLogP2.96
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of YZFMRDQAGHJMER-UHFFFAOYSA-N?
The IUPAC name of YZFMRDQAGHJMER-UHFFFAOYSA-N (CID 139503421) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]acetamide.
What is the SMILES notation for YZFMRDQAGHJMER-UHFFFAOYSA-N?
The canonical SMILES for YZFMRDQAGHJMER-UHFFFAOYSA-N is O=C(Cc1ccnc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of YZFMRDQAGHJMER-UHFFFAOYSA-N?
The InChIKey is YZFMRDQAGHJMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O4S/c22-21(23,24)12-34-19-11-25-10-17(29-19)13-1-3-14(4-2-13)27-18(31)9-15-7-8-26-20(28-15)30-35(32,33)16-5-6-16/h1-4,7-8,10-11,16H,5-6,9,12H2,(H,27,31)(H,26,28,30).
What are the key properties of YZFMRDQAGHJMER-UHFFFAOYSA-N?
YZFMRDQAGHJMER-UHFFFAOYSA-N has a molecular weight of 508.48 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for YZFMRDQAGHJMER-UHFFFAOYSA-N is sourced from PubChem (CID 139503421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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