5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide

C20H13F3N4O3S — CID 58097425

IUPAC5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(C#N)cc2)cc(C(N)=O)c(=O)n1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N4O3S/c1-11-16(31(30)14-4-2-12(10-24)3-5-14)9-15(18(25)28)19(29)27(11)13-6-7-26-17(8-13)20(21,22)23/h2-9H,1H3,(H2,25,28)
InChIKeyPOJDVQDIJHZHJS-UHFFFAOYSA-N
MW446.41 g/mol
LogP2.70
Rot. Bonds4

About 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide

5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 58097425) has the molecular formula C20H13F3N4O3S and a molecular weight of 446.41 g/mol. Its IUPAC name is 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
PubChem CID58097425
Molecular FormulaC20H13F3N4O3S
Molecular Weight446.41 g/mol
Exact Mass446.07
IUPAC Name5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)c2ccc(C#N)cc2)cc(C(N)=O)c(=O)n1-c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N4O3S/c1-11-16(31(30)14-4-2-12(10-24)3-5-14)9-15(18(25)28)19(29)27(11)13-6-7-26-17(8-13)20(21,22)23/h2-9H,1H3,(H2,25,28)
InChIKeyPOJDVQDIJHZHJS-UHFFFAOYSA-N
XLogP2.70
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide (CID 58097425) is 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide is Cc1c(S(=O)c2ccc(C#N)cc2)cc(C(N)=O)c(=O)n1-c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is POJDVQDIJHZHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3S/c1-11-16(31(30)14-4-2-12(10-24)3-5-14)9-15(18(25)28)19(29)27(11)13-6-7-26-17(8-13)20(21,22)23/h2-9H,1H3,(H2,25,28).
What are the key properties of 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 446.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 58097425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).