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

C28H22N8O5 — CID 70234484

IUPAC(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(Nc5ccc(-c6cn[nH]c6)cn5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C28H22N8O5/c1-40-18-4-2-16-13-36(25(37)19(16)8-18)14-28(26(38)34-27(39)35-28)22-9-20-21(41-22)5-7-24(32-20)33-23-6-3-15(10-29-23)17-11-30-31-12-17/h2-12H,13-14H2,1H3,(H,30,31)(H,29,32,33)(H2,34,35,38,39)/t28-/m0/s1
InChIKeyLODUVBVQTANGAN-NDEPHWFRSA-N
MW550.54 g/mol
LogP3.06
Rot. Bonds7

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

(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 70234484) has the molecular formula C28H22N8O5 and a molecular weight of 550.54 g/mol. Its IUPAC name is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
PubChem CID70234484
Molecular FormulaC28H22N8O5
Molecular Weight550.54 g/mol
Exact Mass550.17
IUPAC Name(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(Nc5ccc(-c6cn[nH]c6)cn5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C28H22N8O5/c1-40-18-4-2-16-13-36(25(37)19(16)8-18)14-28(26(38)34-27(39)35-28)22-9-20-21(41-22)5-7-24(32-20)33-23-6-3-15(10-29-23)17-11-30-31-12-17/h2-12H,13-14H2,1H3,(H,30,31)(H,29,32,33)(H2,34,35,38,39)/t28-/m0/s1
InChIKeyLODUVBVQTANGAN-NDEPHWFRSA-N
XLogP3.06
TPSA167.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 70234484) is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(Nc5ccc(-c6cn[nH]c6)cn5)ccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The InChIKey is LODUVBVQTANGAN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H22N8O5/c1-40-18-4-2-16-13-36(25(37)19(16)8-18)14-28(26(38)34-27(39)35-28)22-9-20-21(41-22)5-7-24(32-20)33-23-6-3-15(10-29-23)17-11-30-31-12-17/h2-12H,13-14H2,1H3,(H,30,31)(H,29,32,33)(H2,34,35,38,39)/t28-/m0/s1.
What are the key properties of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 550.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[[5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70234484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).