2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate

C46H48F5N5O10 — CID 74379714

About 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate

2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate (PubChem CID 74379714) has the molecular formula C46H48F5N5O10 and a molecular weight of 925.90 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate
• PubChem CID: 74379714
• Molecular Formula: C46H48F5N5O10
• Molecular Weight: 925.90 g/mol
• Exact Mass: 925.33
• IUPAC Name: 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3ccc(F)cc3F)nc(=O)c3cccnc32)CC1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C42H42F5N5O4.C4H6O6/c1-4-56-40(55)41(2,3)50-22-19-33(20-23-50)51(25-27-7-9-28(10-8-27)29-11-15-31(16-12-29)42(45,46)47)37(53)26-52-36(18-14-30-13-17-32(43)24-35(30)44)49-39(54)34-6-5-21-48-38(34)52;5-1(3(7)8)2(6)4(9)10/h5-13,15-17,21,24,33H,4,14,18-20,22-23,25-26H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: PLCIWQRRGQTILD-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 212.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.90
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate?

The IUPAC name of 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate (CID 74379714) is 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3ccc(F)cc3F)nc(=O)c3cccnc32)CC1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate?

The InChIKey is PLCIWQRRGQTILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F5N5O4.C4H6O6/c1-4-56-40(55)41(2,3)50-22-19-33(20-23-50)51(25-27-7-9-28(10-8-27)29-11-15-31(16-12-29)42(45,46)47)37(53)26-52-36(18-14-30-13-17-32(43)24-35(30)44)49-39(54)34-6-5-21-48-38(34)52;5-1(3(7)8)2(6)4(9)10/h5-13,15-17,21,24,33H,4,14,18-20,22-23,25-26H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate?

2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate has a molecular weight of 925.90 g/mol, XLogP of 5.25, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;ethyl 2-[4-[[2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 74379714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).