ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

C25H24F3N3O5 — CID 140935657

IUPACethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(O)cc(C)n(C)c1=O)c1cc(-c2ccc(F)cc2F)ccc1F
InChIInChI=1S/C25H24F3N3O5/c1-4-36-22(33)12-20(29-25(35)30-23-21(32)9-13(2)31(3)24(23)34)17-10-14(5-8-18(17)27)16-7-6-15(26)11-19(16)28/h5-11,20,32H,4,12H2,1-3H3,(H2,29,30,35)/t20-/m0/s1
InChIKeyQHECJSRDZQOVHH-FQEVSTJZSA-N
MW503.48 g/mol
LogP4.30
Rot. Bonds7

About ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 140935657) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
PubChem CID140935657
Molecular FormulaC25H24F3N3O5
Molecular Weight503.48 g/mol
Exact Mass503.17
IUPAC Nameethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(O)cc(C)n(C)c1=O)c1cc(-c2ccc(F)cc2F)ccc1F
InChIInChI=1S/C25H24F3N3O5/c1-4-36-22(33)12-20(29-25(35)30-23-21(32)9-13(2)31(3)24(23)34)17-10-14(5-8-18(17)27)16-7-6-15(26)11-19(16)28/h5-11,20,32H,4,12H2,1-3H3,(H2,29,30,35)/t20-/m0/s1
InChIKeyQHECJSRDZQOVHH-FQEVSTJZSA-N
XLogP4.30
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The IUPAC name of ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 140935657) is ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(O)cc(C)n(C)c1=O)c1cc(-c2ccc(F)cc2F)ccc1F.
What is the InChIKey of ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The InChIKey is QHECJSRDZQOVHH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-4-36-22(33)12-20(29-25(35)30-23-21(32)9-13(2)31(3)24(23)34)17-10-14(5-8-18(17)27)16-7-6-15(26)11-19(16)28/h5-11,20,32H,4,12H2,1-3H3,(H2,29,30,35)/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 503.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 140935657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).