2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C43H44F5N5O9 — CID 69213969

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCOCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C39H38F5N5O3.C4H6O6/c1-52-23-22-47-20-17-31(18-21-47)48(24-26-7-9-27(10-8-26)28-11-14-30(15-12-28)39(42,43)44)35(50)25-49-34(16-13-29-4-2-6-33(40)36(29)41)46-38(51)32-5-3-19-45-37(32)49;5-1(3(7)8)2(6)4(9)10/h2-12,14-15,19,31H,13,16-18,20-25H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySBSPZKCMAFLQBM-UHFFFAOYSA-N
MW869.84 g/mol
LogP4.56
Rot. Bonds15

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 69213969) has the molecular formula C43H44F5N5O9 and a molecular weight of 869.84 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID69213969
Molecular FormulaC43H44F5N5O9
Molecular Weight869.84 g/mol
Exact Mass869.31
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCOCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C39H38F5N5O3.C4H6O6/c1-52-23-22-47-20-17-31(18-21-47)48(24-26-7-9-27(10-8-26)28-11-14-30(15-12-28)39(42,43)44)35(50)25-49-34(16-13-29-4-2-6-33(40)36(29)41)46-38(51)32-5-3-19-45-37(32)49;5-1(3(7)8)2(6)4(9)10/h2-12,14-15,19,31H,13,16-18,20-25H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySBSPZKCMAFLQBM-UHFFFAOYSA-N
XLogP4.56
TPSA195.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.84
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 69213969) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is SBSPZKCMAFLQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F5N5O3.C4H6O6/c1-52-23-22-47-20-17-31(18-21-47)48(24-26-7-9-27(10-8-26)28-11-14-30(15-12-28)39(42,43)44)35(50)25-49-34(16-13-29-4-2-6-33(40)36(29)41)46-38(51)32-5-3-19-45-37(32)49;5-1(3(7)8)2(6)4(9)10/h2-12,14-15,19,31H,13,16-18,20-25H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 869.84 g/mol, XLogP of 4.56, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69213969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).