3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

C22H16F3N5O2S — CID 25098270

IUPAC3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccnc(-c3cccc(S(N)(=O)=O)c3)c2)n1
InChIInChI=1S/C22H16F3N5O2S/c1-13-9-19(16-5-6-20(28-12-16)22(23,24)25)30-21(29-13)15-7-8-27-18(11-15)14-3-2-4-17(10-14)33(26,31)32/h2-12H,1H3,(H2,26,31,32)
InChIKeyJYMKSPPUFIOUST-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.24
Rot. Bonds4

About 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (PubChem CID 25098270) has the molecular formula C22H16F3N5O2S and a molecular weight of 471.46 g/mol. Its IUPAC name is 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
PubChem CID25098270
Molecular FormulaC22H16F3N5O2S
Molecular Weight471.46 g/mol
Exact Mass471.10
IUPAC Name3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccnc(-c3cccc(S(N)(=O)=O)c3)c2)n1
InChIInChI=1S/C22H16F3N5O2S/c1-13-9-19(16-5-6-20(28-12-16)22(23,24)25)30-21(29-13)15-7-8-27-18(11-15)14-3-2-4-17(10-14)33(26,31)32/h2-12H,1H3,(H2,26,31,32)
InChIKeyJYMKSPPUFIOUST-UHFFFAOYSA-N
XLogP4.24
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (CID 25098270) is 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is Cc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccnc(-c3cccc(S(N)(=O)=O)c3)c2)n1.
What is the InChIKey of 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is JYMKSPPUFIOUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2S/c1-13-9-19(16-5-6-20(28-12-16)22(23,24)25)30-21(29-13)15-7-8-27-18(11-15)14-3-2-4-17(10-14)33(26,31)32/h2-12H,1H3,(H2,26,31,32).
What are the key properties of 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 471.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 25098270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).