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

C43H44F5N5O6 — CID 143659392

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

acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-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 143659392) has the molecular formula C43H44F5N5O6 and a molecular weight of 821.84 g/mol. Its IUPAC name is acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-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: acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-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: 143659392
• Molecular Formula: C43H44F5N5O6
• Molecular Weight: 821.84 g/mol
• Exact Mass: 821.32
• IUPAC Name: acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate
• SMILES: CC(=O)O.COC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1
• InChI: InChI=1S/C41H40F5N5O4.C2H4O2/c1-40(2,39(54)55-3)49-22-19-31(20-23-49)50(24-26-9-11-27(12-10-26)28-13-16-30(17-14-28)41(44,45)46)35(52)25-51-34(18-15-29-6-4-8-33(42)36(29)43)48-38(53)32-7-5-21-47-37(32)51;1-2(3)4/h4-14,16-17,21,31H,15,18-20,22-25H2,1-3H3;1H3,(H,3,4)
• InChIKey: OLGBBTQVPIACII-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 134.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.84
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-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 acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate (CID 143659392) is acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-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 acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-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 acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidin-1-yl]-2-methylpropanoate is CC(=O)O.COC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.

What is the InChIKey of acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-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 OLGBBTQVPIACII-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F5N5O4.C2H4O2/c1-40(2,39(54)55-3)49-22-19-31(20-23-49)50(24-26-9-11-27(12-10-26)28-13-16-30(17-14-28)41(44,45)46)35(52)25-51-34(18-15-29-6-4-8-33(42)36(29)43)48-38(53)32-7-5-21-47-37(32)51;1-2(3)4/h4-14,16-17,21,31H,15,18-20,22-25H2,1-3H3;1H3,(H,3,4).

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

acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-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 821.84 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;methyl 2-[4-[[2-[2-[2-(2,3-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 143659392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).