N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide

C21H18F3N3O3S — CID 59673242

IUPACN-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-13(2)31(29,30)16-8-6-15(7-9-16)27-20(28)18-10-5-14(12-26-18)19-17(21(22,23)24)4-3-11-25-19/h3-13H,1-2H3,(H,27,28)
InChIKeyQAZWMNOOAGPGHQ-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.60
Rot. Bonds5

About N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide

N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide (PubChem CID 59673242) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
PubChem CID59673242
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-13(2)31(29,30)16-8-6-15(7-9-16)27-20(28)18-10-5-14(12-26-18)19-17(21(22,23)24)4-3-11-25-19/h3-13H,1-2H3,(H,27,28)
InChIKeyQAZWMNOOAGPGHQ-UHFFFAOYSA-N
XLogP4.60
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide (CID 59673242) is N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide is CC(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ncccc3C(F)(F)F)cn2)cc1.
What is the InChIKey of N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
The InChIKey is QAZWMNOOAGPGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-13(2)31(29,30)16-8-6-15(7-9-16)27-20(28)18-10-5-14(12-26-18)19-17(21(22,23)24)4-3-11-25-19/h3-13H,1-2H3,(H,27,28).
What are the key properties of N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide?
N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylsulfonylphenyl)-5-[3-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 59673242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).