(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

C28H23ClF3N7O4 — CID 177341455

IUPAC(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
SMILESNC(=O)[C@H](CCC(=O)O)N1Cc2c(ccc(Cn3ncc4c(-c5ncc(F)cc5Cl)cc(N5CC(F)C5)nc43)c2F)C1=O
InChIInChI=1S/C28H23ClF3N7O4/c29-20-5-14(30)7-34-25(20)17-6-22(37-10-15(31)11-37)36-27-18(17)8-35-39(27)9-13-1-2-16-19(24(13)32)12-38(28(16)43)21(26(33)42)3-4-23(40)41/h1-2,5-8,15,21H,3-4,9-12H2,(H2,33,42)(H,40,41)/t21-/m0/s1
InChIKeyHERBYKVPLZQFNG-NRFANRHFSA-N
MW613.98 g/mol
LogP3.31
Rot. Bonds9

About (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

(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 (PubChem CID 177341455) has the molecular formula C28H23ClF3N7O4 and a molecular weight of 613.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177341455
Molecular FormulaC28H23ClF3N7O4
Molecular Weight613.98 g/mol
Exact Mass613.15
IUPAC Name(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
SMILESNC(=O)[C@H](CCC(=O)O)N1Cc2c(ccc(Cn3ncc4c(-c5ncc(F)cc5Cl)cc(N5CC(F)C5)nc43)c2F)C1=O
InChIInChI=1S/C28H23ClF3N7O4/c29-20-5-14(30)7-34-25(20)17-6-22(37-10-15(31)11-37)36-27-18(17)8-35-39(27)9-13-1-2-16-19(24(13)32)12-38(28(16)43)21(26(33)42)3-4-23(40)41/h1-2,5-8,15,21H,3-4,9-12H2,(H2,33,42)(H,40,41)/t21-/m0/s1
InChIKeyHERBYKVPLZQFNG-NRFANRHFSA-N
XLogP3.31
TPSA147.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.98
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@H](CCC(=O)O)N1Cc2c(ccc(Cn3ncc4c(-c5ncc(F)cc5Cl)cc(N5CC(F)C5)nc43)c2F)C1=O.
What is the InChIKey of (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?
The InChIKey is HERBYKVPLZQFNG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H23ClF3N7O4/c29-20-5-14(30)7-34-25(20)17-6-22(37-10-15(31)11-37)36-27-18(17)8-35-39(27)9-13-1-2-16-19(24(13)32)12-38(28(16)43)21(26(33)42)3-4-23(40)41/h1-2,5-8,15,21H,3-4,9-12H2,(H2,33,42)(H,40,41)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 613.98 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177341455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).