2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C49H40ClF6N15O8 — CID 162078735

About 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 162078735) has the molecular formula C49H40ClF6N15O8 and a molecular weight of 1116.40 g/mol. Its IUPAC name is 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 162078735
• Molecular Formula: C49H40ClF6N15O8
• Molecular Weight: 1116.40 g/mol
• Exact Mass: 1115.28
• IUPAC Name: 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1cc(Cn2c(=O)c3c(n(C)c2=O)N=CC3)no1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4ccc(C(F)(F)F)nc4)n3)n(C)c2=O)no1.O=C(CCl)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1
• InChI: InChI=1S/C24H19F3N8O4.C13H9ClF3N3O.C12H12N4O3/c1-13-8-15(32-39-13)10-35-22(37)20-21(33(2)23(35)38)29-12-34(20)11-19(36)31-18-5-3-4-16(30-18)14-6-7-17(28-9-14)24(25,26)27;14-6-12(21)20-11-3-1-2-9(19-11)8-4-5-10(18-7-8)13(15,16)17;1-7-5-8(14-19-7)6-16-11(17)9-3-4-13-10(9)15(2)12(16)18/h3-9,12H,10-11H2,1-2H3,(H,30,31,36);1-5,7H,6H2,(H,19,20,21);4-5H,3,6H2,1-2H3
• InChIKey: ZCBAJPWUIUAOKA-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 280.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.40
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 162078735) is 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is Cc1cc(Cn2c(=O)c3c(n(C)c2=O)N=CC3)no1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4ccc(C(F)(F)F)nc4)n3)n(C)c2=O)no1.O=C(CCl)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1.

What is the InChIKey of 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The InChIKey is ZCBAJPWUIUAOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O4.C13H9ClF3N3O.C12H12N4O3/c1-13-8-15(32-39-13)10-35-22(37)20-21(33(2)23(35)38)29-12-34(20)11-19(36)31-18-5-3-4-16(30-18)14-6-7-17(28-9-14)24(25,26)27;14-6-12(21)20-11-3-1-2-9(19-11)8-4-5-10(18-7-8)13(15,16)17;1-7-5-8(14-19-7)6-16-11(17)9-3-4-13-10(9)15(2)12(16)18/h3-9,12H,10-11H2,1-2H3,(H,30,31,36);1-5,7H,6H2,(H,19,20,21);4-5H,3,6H2,1-2H3.

What are the key properties of 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 1116.40 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;1-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162078735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).