(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

C20H19F2N3O5 — CID 174189210

IUPAC(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
SMILESC[C@@H]1c2c(ccc(-c3nccc(CO)c3F)c2F)C(=O)N1[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C20H19F2N3O5/c1-9-15-11(20(30)25(9)13(19(23)29)4-5-14(27)28)2-3-12(17(15)22)18-16(21)10(8-26)6-7-24-18/h2-3,6-7,9,13,26H,4-5,8H2,1H3,(H2,23,29)(H,27,28)/t9-,13+/m1/s1
InChIKeyKTGMUDDXAPEION-RNCFNFMXSA-N
MW419.38 g/mol
LogP1.75
Rot. Bonds7

About (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

(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 (PubChem CID 174189210) has the molecular formula C20H19F2N3O5 and a molecular weight of 419.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174189210
Molecular FormulaC20H19F2N3O5
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(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
SMILESC[C@@H]1c2c(ccc(-c3nccc(CO)c3F)c2F)C(=O)N1[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C20H19F2N3O5/c1-9-15-11(20(30)25(9)13(19(23)29)4-5-14(27)28)2-3-12(17(15)22)18-16(21)10(8-26)6-7-24-18/h2-3,6-7,9,13,26H,4-5,8H2,1H3,(H2,23,29)(H,27,28)/t9-,13+/m1/s1
InChIKeyKTGMUDDXAPEION-RNCFNFMXSA-N
XLogP1.75
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

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)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 165403447
5-amino-4-[6-[4-(chloromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174189270
tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 165386842
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
[2-(2,4-dichlorophenyl)-3-fluoro-4-pyridinyl]methanol
CID 118813716
ethane;[3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]methanol
CID 169264740
1-[2-(3-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-one;ethane
CID 169264773
5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 146571559
(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
5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine
CID 169191048

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1c2c(ccc(-c3nccc(CO)c3F)c2F)C(=O)N1[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (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?
The InChIKey is KTGMUDDXAPEION-RNCFNFMXSA-N. The full InChI is InChI=1S/C20H19F2N3O5/c1-9-15-11(20(30)25(9)13(19(23)29)4-5-14(27)28)2-3-12(17(15)22)18-16(21)10(8-26)6-7-24-18/h2-3,6-7,9,13,26H,4-5,8H2,1H3,(H2,23,29)(H,27,28)/t9-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174189210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).