7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide

C23H22ClF3N6O3S — CID 11192146

About 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide

7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide (PubChem CID 11192146) has the molecular formula C23H22ClF3N6O3S and a molecular weight of 554.98 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
• PubChem CID: 11192146
• Molecular Formula: C23H22ClF3N6O3S
• Molecular Weight: 554.98 g/mol
• Exact Mass: 554.11
• IUPAC Name: 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
• SMILES: CS(=O)(=O)CCNC(=O)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
• InChI: InChI=1S/C23H22ClF3N6O3S/c1-37(35,36)12-10-29-22(34)20-31-18-13-33(21-17(24)3-2-9-28-21)11-8-16(18)19(32-20)30-15-6-4-14(5-7-15)23(25,26)27/h2-7,9H,8,10-13H2,1H3,(H,29,34)(H,30,31,32)
• InChIKey: FAHGLFWRETYGIP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide?

The IUPAC name of 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide (CID 11192146) is 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide?

The canonical SMILES for 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide is CS(=O)(=O)CCNC(=O)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.

What is the InChIKey of 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide?

The InChIKey is FAHGLFWRETYGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3S/c1-37(35,36)12-10-29-22(34)20-31-18-13-33(21-17(24)3-2-9-28-21)11-8-16(18)19(32-20)30-15-6-4-14(5-7-15)23(25,26)27/h2-7,9H,8,10-13H2,1H3,(H,29,34)(H,30,31,32).

What are the key properties of 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide?

7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide has a molecular weight of 554.98 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-pyridinyl)-N-(2-methylsulfonylethyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 11192146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).