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CHGLBHKKTREDMP-UHFFFAOYSA-N

C24H19F4N5O3S — CID 118393275

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

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(methylsulfonylmethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CS(C)(=O)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19F4N5O3S/c1-33-9-8-19(32-33)15-10-16(18(25)11-17(15)24(26,27)28)23(34)30-20-12-29-21(13-37(2,35)36)31-22(20)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,30,34)
InChIKeyCHGLBHKKTREDMP-UHFFFAOYSA-N
MW533.51 g/mol
LogP4.50
Rot. Bonds6

About CHGLBHKKTREDMP-UHFFFAOYSA-N

CHGLBHKKTREDMP-UHFFFAOYSA-N (PubChem CID 118393275) has the molecular formula C24H19F4N5O3S and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(methylsulfonylmethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameCHGLBHKKTREDMP-UHFFFAOYSA-N
PubChem CID118393275
Molecular FormulaC24H19F4N5O3S
Molecular Weight533.51 g/mol
Exact Mass533.11
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(methylsulfonylmethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CS(C)(=O)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19F4N5O3S/c1-33-9-8-19(32-33)15-10-16(18(25)11-17(15)24(26,27)28)23(34)30-20-12-29-21(13-37(2,35)36)31-22(20)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,30,34)
InChIKeyCHGLBHKKTREDMP-UHFFFAOYSA-N
XLogP4.50
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CHGLBHKKTREDMP-UHFFFAOYSA-N?
The IUPAC name of CHGLBHKKTREDMP-UHFFFAOYSA-N (CID 118393275) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-(methylsulfonylmethyl)-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for CHGLBHKKTREDMP-UHFFFAOYSA-N?
The canonical SMILES for CHGLBHKKTREDMP-UHFFFAOYSA-N is Cn1ccc(-c2cc(C(=O)Nc3cnc(CS(C)(=O)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of CHGLBHKKTREDMP-UHFFFAOYSA-N?
The InChIKey is CHGLBHKKTREDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O3S/c1-33-9-8-19(32-33)15-10-16(18(25)11-17(15)24(26,27)28)23(34)30-20-12-29-21(13-37(2,35)36)31-22(20)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,30,34).
What are the key properties of CHGLBHKKTREDMP-UHFFFAOYSA-N?
CHGLBHKKTREDMP-UHFFFAOYSA-N has a molecular weight of 533.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CHGLBHKKTREDMP-UHFFFAOYSA-N is sourced from PubChem (CID 118393275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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