2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

C20H18F3N5O2S — CID 150780442

IUPAC2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnc(C3CC3)s2)n1
InChIInChI=1S/C20H18F3N5O2S/c1-9-2-5-11(19(30,18(25)29)20(21,22)23)6-12(9)13-7-26-16(24)15(28-13)14-8-27-17(31-14)10-3-4-10/h2,5-8,10,30H,3-4H2,1H3,(H2,24,26)(H2,25,29)
InChIKeyKBTGUDCETAFYDD-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.27
Rot. Bonds5

About 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 150780442) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID150780442
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnc(C3CC3)s2)n1
InChIInChI=1S/C20H18F3N5O2S/c1-9-2-5-11(19(30,18(25)29)20(21,22)23)6-12(9)13-7-26-16(24)15(28-13)14-8-27-17(31-14)10-3-4-10/h2,5-8,10,30H,3-4H2,1H3,(H2,24,26)(H2,25,29)
InChIKeyKBTGUDCETAFYDD-UHFFFAOYSA-N
XLogP3.27
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 150780442) is 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnc(C3CC3)s2)n1.
What is the InChIKey of 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is KBTGUDCETAFYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-9-2-5-11(19(30,18(25)29)20(21,22)23)6-12(9)13-7-26-16(24)15(28-13)14-8-27-17(31-14)10-3-4-10/h2,5-8,10,30H,3-4H2,1H3,(H2,24,26)(H2,25,29).
What are the key properties of 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 449.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 150780442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).