3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide

C23H18F3N5O4S2 — CID 143484406

IUPAC3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
SMILESCS(=O)c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H18F3N5O4S2/c1-36(33)17-8-15(9-18(10-17)37(2,34)35)22(32)29-21-6-5-16(13-28-21)31-20(23(24,25)26)11-19(30-31)14-4-3-7-27-12-14/h3-13H,1-2H3,(H,28,29,32)
InChIKeyWZGSBQHTLHQANO-UHFFFAOYSA-N
MW549.56 g/mol
LogP3.74
Rot. Bonds6

About 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide

3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide (PubChem CID 143484406) has the molecular formula C23H18F3N5O4S2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
PubChem CID143484406
Molecular FormulaC23H18F3N5O4S2
Molecular Weight549.56 g/mol
Exact Mass549.08
IUPAC Name3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
SMILESCS(=O)c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H18F3N5O4S2/c1-36(33)17-8-15(9-18(10-17)37(2,34)35)22(32)29-21-6-5-16(13-28-21)31-20(23(24,25)26)11-19(30-31)14-4-3-7-27-12-14/h3-13H,1-2H3,(H,28,29,32)
InChIKeyWZGSBQHTLHQANO-UHFFFAOYSA-N
XLogP3.74
TPSA123.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
The IUPAC name of 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide (CID 143484406) is 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide is CS(=O)c1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
The InChIKey is WZGSBQHTLHQANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O4S2/c1-36(33)17-8-15(9-18(10-17)37(2,34)35)22(32)29-21-6-5-16(13-28-21)31-20(23(24,25)26)11-19(30-31)14-4-3-7-27-12-14/h3-13H,1-2H3,(H,28,29,32).
What are the key properties of 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide?
3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 143484406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).