4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide

C21H22ClFN4O6 — CID 170314719

IUPAC4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)C(C)n1cc(F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C21H22ClFN4O6/c1-3-32-21-16(8-17(28)33-21)26-18(29)10(2)27-9-12(23)7-15(20(27)31)25-19(30)11-4-5-14(24)13(22)6-11/h4-7,9-10,16,21H,3,8,24H2,1-2H3,(H,25,30)(H,26,29)/t10?,16-,21?/m0/s1
InChIKeyFKGUEKHZIKCQSL-MEXIBHKGSA-N
MW480.88 g/mol
LogP1.83
Rot. Bonds7

About 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide

4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide (PubChem CID 170314719) has the molecular formula C21H22ClFN4O6 and a molecular weight of 480.88 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide
PubChem CID170314719
Molecular FormulaC21H22ClFN4O6
Molecular Weight480.88 g/mol
Exact Mass480.12
IUPAC Name4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)C(C)n1cc(F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C21H22ClFN4O6/c1-3-32-21-16(8-17(28)33-21)26-18(29)10(2)27-9-12(23)7-15(20(27)31)25-19(30)11-4-5-14(24)13(22)6-11/h4-7,9-10,16,21H,3,8,24H2,1-2H3,(H,25,30)(H,26,29)/t10?,16-,21?/m0/s1
InChIKeyFKGUEKHZIKCQSL-MEXIBHKGSA-N
XLogP1.83
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.88
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

VX 765
CID 11398092
Vrt 043198
CID 11443029
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 16215350
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 73265309
(3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid ethyl ester
CID 44620944
ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid
CID 56643204
L-Prolinamide, N-(4-amino-3-chlorobenzoyl)-3-methylvalyl-N-(2-ethoxytetrahydro-5-oxo-3-furanyl)-
CID 9892498
N-(4-Amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-[(2S,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl]-L-prolinamide
CID 59772309
3-[[1-[2-[(4-Amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623686
Tert-butyl 1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carboxylate
CID 18623752
3-[[1-[2-[(4-Amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623763
1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide
CID 22977469

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide?
The IUPAC name of 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide (CID 170314719) is 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide?
The canonical SMILES for 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide is CCOC1OC(=O)C[C@@H]1NC(=O)C(C)n1cc(F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O.
What is the InChIKey of 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide?
The InChIKey is FKGUEKHZIKCQSL-MEXIBHKGSA-N. The full InChI is InChI=1S/C21H22ClFN4O6/c1-3-32-21-16(8-17(28)33-21)26-18(29)10(2)27-9-12(23)7-15(20(27)31)25-19(30)11-4-5-14(24)13(22)6-11/h4-7,9-10,16,21H,3,8,24H2,1-2H3,(H,25,30)(H,26,29)/t10?,16-,21?/m0/s1.
What are the key properties of 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide?
4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide has a molecular weight of 480.88 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-[1-[1-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]benzamide is sourced from PubChem (CID 170314719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).