ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate

C27H26ClF2N5O7 — CID 170314699

IUPACethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)C(C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C27H26ClF2N5O7/c1-3-41-23(37)13-35(22(36)14-42-24-18(29)6-4-7-19(24)30)33-25(38)15(2)34-11-5-8-21(27(34)40)32-26(39)16-9-10-20(31)17(28)12-16/h4-12,15H,3,13-14,31H2,1-2H3,(H,32,39)(H,33,38)
InChIKeyHDTKZTWWWDBJND-UHFFFAOYSA-N
MW605.98 g/mol
LogP2.68
Rot. Bonds10

About ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate

ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate (PubChem CID 170314699) has the molecular formula C27H26ClF2N5O7 and a molecular weight of 605.98 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate
PubChem CID170314699
Molecular FormulaC27H26ClF2N5O7
Molecular Weight605.98 g/mol
Exact Mass605.15
IUPAC Nameethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)C(C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C27H26ClF2N5O7/c1-3-41-23(37)13-35(22(36)14-42-24-18(29)6-4-7-19(24)30)33-25(38)15(2)34-11-5-8-21(27(34)40)32-26(39)16-9-10-20(31)17(28)12-16/h4-12,15H,3,13-14,31H2,1-2H3,(H,32,39)(H,33,38)
InChIKeyHDTKZTWWWDBJND-UHFFFAOYSA-N
XLogP2.68
TPSA162.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.98
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate (CID 170314699) is ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate is CCOC(=O)CN(NC(=O)C(C)n1cccc(NC(=O)c2ccc(N)c(Cl)c2)c1=O)C(=O)COc1c(F)cccc1F.
What is the InChIKey of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate?
The InChIKey is HDTKZTWWWDBJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O7/c1-3-41-23(37)13-35(22(36)14-42-24-18(29)6-4-7-19(24)30)33-25(38)15(2)34-11-5-8-21(27(34)40)32-26(39)16-9-10-20(31)17(28)12-16/h4-12,15H,3,13-14,31H2,1-2H3,(H,32,39)(H,33,38).
What are the key properties of ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate?
ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate has a molecular weight of 605.98 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]propanoylamino]-[2-(2,6-difluorophenoxy)acetyl]amino]acetate is sourced from PubChem (CID 170314699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).