ethyl 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

C42H42F5N5O4 — CID 24812352

IUPACethyl 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
SMILESCCOC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1
InChIInChI=1S/C42H42F5N5O4/c1-4-56-40(55)41(2,3)50-23-20-32(21-24-50)51(25-27-10-12-28(13-11-27)29-14-17-31(18-15-29)42(45,46)47)36(53)26-52-35(19-16-30-7-5-9-34(43)37(30)44)49-39(54)33-8-6-22-48-38(33)52/h5-15,17-18,22,32H,4,16,19-21,23-26H2,1-3H3
InChIKeyJHTLZDCYBCIOPL-UHFFFAOYSA-N
MW775.82 g/mol
LogP7.38
Rot. Bonds12

About ethyl 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

ethyl 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 24812352) has the molecular formula C42H42F5N5O4 and a molecular weight of 775.82 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID24812352
Molecular FormulaC42H42F5N5O4
Molecular Weight775.82 g/mol
Exact Mass775.32
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1
InChIInChI=1S/C42H42F5N5O4/c1-4-56-40(55)41(2,3)50-23-20-32(21-24-50)51(25-27-10-12-28(13-11-27)29-14-17-31(18-15-29)42(45,46)47)36(53)26-52-35(19-16-30-7-5-9-34(43)37(30)44)49-39(54)33-8-6-22-48-38(33)52/h5-15,17-18,22,32H,4,16,19-21,23-26H2,1-3H3
InChIKeyJHTLZDCYBCIOPL-UHFFFAOYSA-N
XLogP7.38
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.82
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 24812352) is ethyl 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 ethyl 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 ethyl 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 CCOC(=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 ethyl 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 JHTLZDCYBCIOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F5N5O4/c1-4-56-40(55)41(2,3)50-23-20-32(21-24-50)51(25-27-10-12-28(13-11-27)29-14-17-31(18-15-29)42(45,46)47)36(53)26-52-35(19-16-30-7-5-9-34(43)37(30)44)49-39(54)33-8-6-22-48-38(33)52/h5-15,17-18,22,32H,4,16,19-21,23-26H2,1-3H3.
What are the key properties of ethyl 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?
ethyl 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 775.82 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 24812352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).