2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid

C41H40F5N5O4 — CID 150452831

About 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid

2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid (PubChem CID 150452831) has the molecular formula C41H40F5N5O4 and a molecular weight of 761.79 g/mol. Its IUPAC name is 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid
• PubChem CID: 150452831
• Molecular Formula: C41H40F5N5O4
• Molecular Weight: 761.79 g/mol
• Exact Mass: 761.30
• IUPAC Name: 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid
• SMILES: Cc1ccnc2c1c(=O)nc(CCc1cccc(F)c1F)n2CC(=O)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(C)(C)C(=O)O)CC1
• InChI: InChI=1S/C41H40F5N5O4/c1-25-17-20-47-37-35(25)38(53)48-33(16-13-29-5-4-6-32(42)36(29)43)51(37)24-34(52)50(31-18-21-49(22-19-31)40(2,3)39(54)55)23-26-7-9-27(10-8-26)28-11-14-30(15-12-28)41(44,45)46/h4-12,14-15,17,20,31H,13,16,18-19,21-24H2,1-3H3,(H,54,55)
• InChIKey: HODZOFHVDRPPRQ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.79
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid (CID 150452831) is 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid is Cc1ccnc2c1c(=O)nc(CCc1cccc(F)c1F)n2CC(=O)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(C)(C)C(=O)O)CC1.

What is the InChIKey of 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid?

The InChIKey is HODZOFHVDRPPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F5N5O4/c1-25-17-20-47-37-35(25)38(53)48-33(16-13-29-5-4-6-32(42)36(29)43)51(37)24-34(52)50(31-18-21-49(22-19-31)40(2,3)39(54)55)23-26-7-9-27(10-8-26)28-11-14-30(15-12-28)41(44,45)46/h4-12,14-15,17,20,31H,13,16,18-19,21-24H2,1-3H3,(H,54,55).

What are the key properties of 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid?

2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid has a molecular weight of 761.79 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 150452831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).