2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C46H50F5N7O8 — CID 70686460

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 70686460) has the molecular formula C46H50F5N7O8 and a molecular weight of 923.94 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
• PubChem CID: 70686460
• Molecular Formula: C46H50F5N7O8
• Molecular Weight: 923.94 g/mol
• Exact Mass: 923.36
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
• SMILES: CN1CCC(N2CCN(c3ccc4c(=O)nc(CCc5cccc(F)c5F)n(CC(=O)N(C)Cc5ccc(-c6ccc(C(F)(F)F)cc6)cc5)c4n3)CC2)CC1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C42H44F5N7O2.C4H6O6/c1-50-20-18-33(19-21-50)52-22-24-53(25-23-52)36-17-15-34-40(48-36)54(37(49-41(34)56)16-12-31-4-3-5-35(43)39(31)44)27-38(55)51(2)26-28-6-8-29(9-7-28)30-10-13-32(14-11-30)42(45,46)47;5-1(3(7)8)2(6)4(9)10/h3-11,13-15,17,33H,12,16,18-27H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: KYNDCQUMEDXTSD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 192.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.94
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 70686460) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is CN1CCC(N2CCN(c3ccc4c(=O)nc(CCc5cccc(F)c5F)n(CC(=O)N(C)Cc5ccc(-c6ccc(C(F)(F)F)cc6)cc5)c4n3)CC2)CC1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

The InChIKey is KYNDCQUMEDXTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F5N7O2.C4H6O6/c1-50-20-18-33(19-21-50)52-22-24-53(25-23-52)36-17-15-34-40(48-36)54(37(49-41(34)56)16-12-31-4-3-5-35(43)39(31)44)27-38(55)51(2)26-28-6-8-29(9-7-28)30-10-13-32(14-11-30)42(45,46)47;5-1(3(7)8)2(6)4(9)10/h3-11,13-15,17,33H,12,16,18-27H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?

2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 923.94 g/mol, XLogP of 4.29, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 70686460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).