propan-2-yl 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

C43H44F5N5O4 — CID 24810855

About propan-2-yl 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

propan-2-yl 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 24810855) has the molecular formula C43H44F5N5O4 and a molecular weight of 789.85 g/mol. Its IUPAC name is propan-2-yl 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: propan-2-yl 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: 24810855
• Molecular Formula: C43H44F5N5O4
• Molecular Weight: 789.85 g/mol
• Exact Mass: 789.33
• IUPAC Name: propan-2-yl 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: CC(C)OC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3ccc(F)cc3F)nc(=O)c3cccnc32)CC1
• InChI: InChI=1S/C43H44F5N5O4/c1-27(2)57-41(56)42(3,4)51-22-19-34(20-23-51)52(25-28-7-9-29(10-8-28)30-11-15-32(16-12-30)43(46,47)48)38(54)26-53-37(18-14-31-13-17-33(44)24-36(31)45)50-40(55)35-6-5-21-49-39(35)53/h5-13,15-17,21,24,27,34H,14,18-20,22-23,25-26H2,1-4H3
• InChIKey: RQOKJFUPQPKYCL-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.85
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 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 24810855) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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 CC(C)OC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3ccc(F)cc3F)nc(=O)c3cccnc32)CC1.

What is the InChIKey of propan-2-yl 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 RQOKJFUPQPKYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F5N5O4/c1-27(2)57-41(56)42(3,4)51-22-19-34(20-23-51)52(25-28-7-9-29(10-8-28)30-11-15-32(16-12-30)43(46,47)48)38(54)26-53-37(18-14-31-13-17-33(44)24-36(31)45)50-40(55)35-6-5-21-49-39(35)53/h5-13,15-17,21,24,27,34H,14,18-20,22-23,25-26H2,1-4H3.

What are the key properties of propan-2-yl 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?

propan-2-yl 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 789.85 g/mol, XLogP of 7.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 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 24810855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).