4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide

C24H20F3N5O3S — CID 138630800

About 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide

4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide (PubChem CID 138630800) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
• PubChem CID: 138630800
• Molecular Formula: C24H20F3N5O3S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.12
• IUPAC Name: 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
• SMILES: CCNC(=O)N1C(=O)N(c2cc(C(F)(F)F)ccn2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1SC
• InChI: InChI=1S/C24H20F3N5O3S/c1-3-29-22(34)32-21(15-5-4-13(12-28)10-18(15)36-2)20-16(6-7-17(20)33)31(23(32)35)19-11-14(8-9-30-19)24(25,26)27/h4-5,8-11,21H,3,6-7H2,1-2H3,(H,29,34)
• InChIKey: WKTHKWPBNNXUIX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?

The IUPAC name of 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide (CID 138630800) is 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide is CCNC(=O)N1C(=O)N(c2cc(C(F)(F)F)ccn2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1SC.

What is the InChIKey of 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?

The InChIKey is WKTHKWPBNNXUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-3-29-22(34)32-21(15-5-4-13(12-28)10-18(15)36-2)20-16(6-7-17(20)33)31(23(32)35)19-11-14(8-9-30-19)24(25,26)27/h4-5,8-11,21H,3,6-7H2,1-2H3,(H,29,34).

What are the key properties of 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?

4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-2-methylsulfanylphenyl)-N-ethyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide is sourced from PubChem (CID 138630800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).