[(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium

C24H20F3N4O4S2+ — CID 144937233

IUPAC[(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium
SMILESCc1ncc(-c2cc(C(F)(F)F)ccc2O[C@@H]2CCOc3cc(S(=O)(=O)[NH2+]c4nccs4)ccc32)cn1
InChIInChI=1S/C24H19F3N4O4S2/c1-14-29-12-15(13-30-14)19-10-16(24(25,26)27)2-5-20(19)35-21-6-8-34-22-11-17(3-4-18(21)22)37(32,33)31-23-28-7-9-36-23/h2-5,7,9-13,21H,6,8H2,1H3,(H,28,31)/p+1/t21-/m1/s1
InChIKeyVSHBGCCOQIGBDM-OAQYLSRUSA-O
MW549.58 g/mol
LogP4.41
Rot. Bonds6

About [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium

[(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium (PubChem CID 144937233) has the molecular formula C24H20F3N4O4S2+ and a molecular weight of 549.58 g/mol. Its IUPAC name is [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium.

Molecular Properties

Compound Name[(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium
PubChem CID144937233
Molecular FormulaC24H20F3N4O4S2+
Molecular Weight549.58 g/mol
Exact Mass549.09
IUPAC Name[(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium
SMILESCc1ncc(-c2cc(C(F)(F)F)ccc2O[C@@H]2CCOc3cc(S(=O)(=O)[NH2+]c4nccs4)ccc32)cn1
InChIInChI=1S/C24H19F3N4O4S2/c1-14-29-12-15(13-30-14)19-10-16(24(25,26)27)2-5-20(19)35-21-6-8-34-22-11-17(3-4-18(21)22)37(32,33)31-23-28-7-9-36-23/h2-5,7,9-13,21H,6,8H2,1H3,(H,28,31)/p+1/t21-/m1/s1
InChIKeyVSHBGCCOQIGBDM-OAQYLSRUSA-O
XLogP4.41
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium?
The IUPAC name of [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium (CID 144937233) is [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium.
What is the SMILES notation for [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium?
The canonical SMILES for [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium is Cc1ncc(-c2cc(C(F)(F)F)ccc2O[C@@H]2CCOc3cc(S(=O)(=O)[NH2+]c4nccs4)ccc32)cn1.
What is the InChIKey of [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium?
The InChIKey is VSHBGCCOQIGBDM-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H19F3N4O4S2/c1-14-29-12-15(13-30-14)19-10-16(24(25,26)27)2-5-20(19)35-21-6-8-34-22-11-17(3-4-18(21)22)37(32,33)31-23-28-7-9-36-23/h2-5,7,9-13,21H,6,8H2,1H3,(H,28,31)/p+1/t21-/m1/s1.
What are the key properties of [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium?
[(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium has a molecular weight of 549.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[2-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-7-yl]sulfonyl-(1,3-thiazol-2-yl)azanium is sourced from PubChem (CID 144937233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).