(4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C20H18ClF2N3O4 — CID 174189184

IUPAC(4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESC[C@@H]1c2c(ccc(-c3nccc(CCl)c3F)c2F)C(=O)N1[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C20H18ClF2N3O4/c1-9-15-11(20(30)26(9)13(19(24)29)4-5-14(27)28)2-3-12(17(15)23)18-16(22)10(8-21)6-7-25-18/h2-3,6-7,9,13H,4-5,8H2,1H3,(H2,24,29)(H,27,28)/t9-,13+/m1/s1
InChIKeyVKGJSKPYNHKERR-RNCFNFMXSA-N
MW437.83 g/mol
LogP3.00
Rot. Bonds7

About (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

(4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 174189184) has the molecular formula C20H18ClF2N3O4 and a molecular weight of 437.83 g/mol. Its IUPAC name is (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID174189184
Molecular FormulaC20H18ClF2N3O4
Molecular Weight437.83 g/mol
Exact Mass437.10
IUPAC Name(4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESC[C@@H]1c2c(ccc(-c3nccc(CCl)c3F)c2F)C(=O)N1[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C20H18ClF2N3O4/c1-9-15-11(20(30)26(9)13(19(24)29)4-5-14(27)28)2-3-12(17(15)23)18-16(22)10(8-21)6-7-25-18/h2-3,6-7,9,13H,4-5,8H2,1H3,(H2,24,29)(H,27,28)/t9-,13+/m1/s1
InChIKeyVKGJSKPYNHKERR-RNCFNFMXSA-N
XLogP3.00
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 174189184) is (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is C[C@@H]1c2c(ccc(-c3nccc(CCl)c3F)c2F)C(=O)N1[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is VKGJSKPYNHKERR-RNCFNFMXSA-N. The full InChI is InChI=1S/C20H18ClF2N3O4/c1-9-15-11(20(30)26(9)13(19(24)29)4-5-14(27)28)2-3-12(17(15)23)18-16(22)10(8-21)6-7-25-18/h2-3,6-7,9,13H,4-5,8H2,1H3,(H2,24,29)(H,27,28)/t9-,13+/m1/s1.
What are the key properties of (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
(4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 437.83 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 174189184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).