2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide

C27H23F4N5O4S — CID 118393566

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(CNC(=O)CS(C)(=O)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H23F4N5O4S/c1-36-11-10-22(35-36)18-12-19(21(28)13-20(18)27(29,30)31)26(38)34-23-9-8-17(14-32-24(37)15-41(2,39)40)33-25(23)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,32,37)(H,34,38)
InChIKeySMPPJHKGOXZIJO-UHFFFAOYSA-N
MW589.57 g/mol
LogP4.22
Rot. Bonds8

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 118393566) has the molecular formula C27H23F4N5O4S and a molecular weight of 589.57 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID118393566
Molecular FormulaC27H23F4N5O4S
Molecular Weight589.57 g/mol
Exact Mass589.14
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(CNC(=O)CS(C)(=O)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H23F4N5O4S/c1-36-11-10-22(35-36)18-12-19(21(28)13-20(18)27(29,30)31)26(38)34-23-9-8-17(14-32-24(37)15-41(2,39)40)33-25(23)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,32,37)(H,34,38)
InChIKeySMPPJHKGOXZIJO-UHFFFAOYSA-N
XLogP4.22
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 118393566) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3ccc(CNC(=O)CS(C)(=O)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is SMPPJHKGOXZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O4S/c1-36-11-10-22(35-36)18-12-19(21(28)13-20(18)27(29,30)31)26(38)34-23-9-8-17(14-32-24(37)15-41(2,39)40)33-25(23)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,32,37)(H,34,38).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 589.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-[[(2-methylsulfonylacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).