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

C20H19ClFN3O4 — CID 174189270

IUPAC5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCC1c2c(ccc(-c3cc(CCl)ccn3)c2F)C(=O)N1C(CCC(=O)O)C(N)=O
InChIInChI=1S/C20H19ClFN3O4/c1-10-17-13(20(29)25(10)15(19(23)28)4-5-16(26)27)3-2-12(18(17)22)14-8-11(9-21)6-7-24-14/h2-3,6-8,10,15H,4-5,9H2,1H3,(H2,23,28)(H,26,27)
InChIKeyCODGAWPRWRCOHT-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.86
Rot. Bonds7

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

5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 174189270) has the molecular formula C20H19ClFN3O4 and a molecular weight of 419.84 g/mol. Its IUPAC name is 5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID174189270
Molecular FormulaC20H19ClFN3O4
Molecular Weight419.84 g/mol
Exact Mass419.10
IUPAC Name5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCC1c2c(ccc(-c3cc(CCl)ccn3)c2F)C(=O)N1C(CCC(=O)O)C(N)=O
InChIInChI=1S/C20H19ClFN3O4/c1-10-17-13(20(29)25(10)15(19(23)28)4-5-16(26)27)3-2-12(18(17)22)14-8-11(9-21)6-7-24-14/h2-3,6-8,10,15H,4-5,9H2,1H3,(H2,23,28)(H,26,27)
InChIKeyCODGAWPRWRCOHT-UHFFFAOYSA-N
XLogP2.86
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 170649389
(4S)-5-amino-4-[(1R)-7-fluoro-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174189210
tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 165403447
5-amino-4-[7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 175258296
5-amino-4-[1-methyl-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 150284568
(3S)-3-[(1R)-7-fluoro-6-[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649515
5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 146571559
7-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]heptanoic acid
CID 121355475
(4S)-5-amino-4-[6-[[4-(3-chloro-5-fluoro-2-pyridinyl)-6-(3-fluoroazetidin-1-yl)pyrazolo[5,4-b]pyridin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 177341455
4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid
CID 157295649
5-(2-pyridin-2-yl-4-pyridinyl)pentanoic acid
CID 121355471

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 174189270) is 5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is CC1c2c(ccc(-c3cc(CCl)ccn3)c2F)C(=O)N1C(CCC(=O)O)C(N)=O.
What is the InChIKey of 5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is CODGAWPRWRCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4/c1-10-17-13(20(29)25(10)15(19(23)28)4-5-16(26)27)3-2-12(18(17)22)14-8-11(9-21)6-7-24-14/h2-3,6-8,10,15H,4-5,9H2,1H3,(H2,23,28)(H,26,27).
What are the key properties of 5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 419.84 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 174189270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).