methyl 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

C41H40F5N5O4 — CID 24812446

IUPACmethyl 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
SMILESCOC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3ccc(F)cc3F)nc(=O)c3cccnc32)CC1
InChIInChI=1S/C41H40F5N5O4/c1-40(2,39(54)55-3)49-21-18-32(19-22-49)50(24-26-6-8-27(9-7-26)28-10-14-30(15-11-28)41(44,45)46)36(52)25-51-35(17-13-29-12-16-31(42)23-34(29)43)48-38(53)33-5-4-20-47-37(33)51/h4-12,14-16,20,23,32H,13,17-19,21-22,24-25H2,1-3H3
InChIKeyGSSGRKJLDLKWCE-UHFFFAOYSA-N
MW761.79 g/mol
LogP6.99
Rot. Bonds11

About methyl 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

methyl 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 24812446) has the molecular formula C41H40F5N5O4 and a molecular weight of 761.79 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID24812446
Molecular FormulaC41H40F5N5O4
Molecular Weight761.79 g/mol
Exact Mass761.30
IUPAC Namemethyl 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
SMILESCOC(=O)C(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3ccc(F)cc3F)nc(=O)c3cccnc32)CC1
InChIInChI=1S/C41H40F5N5O4/c1-40(2,39(54)55-3)49-21-18-32(19-22-49)50(24-26-6-8-27(9-7-26)28-10-14-30(15-11-28)41(44,45)46)36(52)25-51-35(17-13-29-12-16-31(42)23-34(29)43)48-38(53)33-5-4-20-47-37(33)51/h4-12,14-16,20,23,32H,13,17-19,21-22,24-25H2,1-3H3
InChIKeyGSSGRKJLDLKWCE-UHFFFAOYSA-N
XLogP6.99
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.79
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 24812446) is methyl 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 methyl 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 methyl 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 COC(=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 methyl 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 GSSGRKJLDLKWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F5N5O4/c1-40(2,39(54)55-3)49-21-18-32(19-22-49)50(24-26-6-8-27(9-7-26)28-10-14-30(15-11-28)41(44,45)46)36(52)25-51-35(17-13-29-12-16-31(42)23-34(29)43)48-38(53)33-5-4-20-47-37(33)51/h4-12,14-16,20,23,32H,13,17-19,21-22,24-25H2,1-3H3.
What are the key properties of methyl 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?
methyl 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 761.79 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 24812446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).