(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C28H27FN8O5 — CID 70234746

IUPAC(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(c5cn[nH]c5)C5CCNCC5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C28H27FN8O5/c1-41-20-3-2-15-13-36(25(38)23(15)24(20)29)14-28(26(39)34-27(40)35-28)21-10-18-19(42-21)4-5-22(33-18)37(17-11-31-32-12-17)16-6-8-30-9-7-16/h2-5,10-12,16,30H,6-9,13-14H2,1H3,(H,31,32)(H2,34,35,39,40)/t28-/m0/s1
InChIKeyLDBWJUASDLUUEU-NDEPHWFRSA-N
MW574.57 g/mol
LogP2.28
Rot. Bonds7

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 70234746) has the molecular formula C28H27FN8O5 and a molecular weight of 574.57 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
PubChem CID70234746
Molecular FormulaC28H27FN8O5
Molecular Weight574.57 g/mol
Exact Mass574.21
IUPAC Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(c5cn[nH]c5)C5CCNCC5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C28H27FN8O5/c1-41-20-3-2-15-13-36(25(38)23(15)24(20)29)14-28(26(39)34-27(40)35-28)21-10-18-19(42-21)4-5-22(33-18)37(17-11-31-32-12-17)16-6-8-30-9-7-16/h2-5,10-12,16,30H,6-9,13-14H2,1H3,(H,31,32)(H2,34,35,39,40)/t28-/m0/s1
InChIKeyLDBWJUASDLUUEU-NDEPHWFRSA-N
XLogP2.28
TPSA157.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.57
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 70234746) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(c5cn[nH]c5)C5CCNCC5)ccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The InChIKey is LDBWJUASDLUUEU-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27FN8O5/c1-41-20-3-2-15-13-36(25(38)23(15)24(20)29)14-28(26(39)34-27(40)35-28)21-10-18-19(42-21)4-5-22(33-18)37(17-11-31-32-12-17)16-6-8-30-9-7-16/h2-5,10-12,16,30H,6-9,13-14H2,1H3,(H,31,32)(H2,34,35,39,40)/t28-/m0/s1.
What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 574.57 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70234746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).