2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C47H52F5N7O8 — CID 44530188

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44530188) has the molecular formula C47H52F5N7O8 and a molecular weight of 937.96 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 44530188
• Molecular Formula: C47H52F5N7O8
• Molecular Weight: 937.96 g/mol
• Exact Mass: 937.38
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccc(N3CCN(CCN4CCCCC4)CC3)nc21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C43H46F5N7O2.C4H6O6/c1-51(28-30-8-10-31(11-9-30)32-12-15-34(16-13-32)43(46,47)48)39(56)29-55-38(18-14-33-6-5-7-36(44)40(33)45)50-42(57)35-17-19-37(49-41(35)55)54-26-24-53(25-27-54)23-22-52-20-3-2-4-21-52;5-1(3(7)8)2(6)4(9)10/h5-13,15-17,19H,2-4,14,18,20-29H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: JWZMRQYWTBEXLW-LREBCSMRSA-N
• XLogP: 4.68
• TPSA: 192.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.96
LogP ≤ 5	4.68
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]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44530188) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

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

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccc(N3CCN(CCN4CCCCC4)CC3)nc21.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

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

The InChIKey is JWZMRQYWTBEXLW-LREBCSMRSA-N. The full InChI is InChI=1S/C43H46F5N7O2.C4H6O6/c1-51(28-30-8-10-31(11-9-30)32-12-15-34(16-13-32)43(46,47)48)39(56)29-55-38(18-14-33-6-5-7-36(44)40(33)45)50-42(57)35-17-19-37(49-41(35)55)54-26-24-53(25-27-54)23-22-52-20-3-2-4-21-52;5-1(3(7)8)2(6)4(9)10/h5-13,15-17,19H,2-4,14,18,20-29H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

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

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 937.96 g/mol, XLogP of 4.68, 15 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]-4-oxo-7-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44530188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).