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

C29H29FN8O5 — CID 70234826

IUPAC(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[(1-methylpiperidin-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)C5CCN(C)CC5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H29FN8O5/c1-36-9-7-17(8-10-36)38(18-12-31-32-13-18)23-6-5-20-19(33-23)11-22(43-20)29(27(40)34-28(41)35-29)15-37-14-16-3-4-21(42-2)25(30)24(16)26(37)39/h3-6,11-13,17H,7-10,14-15H2,1-2H3,(H,31,32)(H2,34,35,40,41)/t29-/m0/s1
InChIKeyUANIRWMZESXSRX-LJAQVGFWSA-N
MW588.60 g/mol
LogP2.62
Rot. Bonds7

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[(1-methylpiperidin-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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 70234826) has the molecular formula C29H29FN8O5 and a molecular weight of 588.60 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[(1-methylpiperidin-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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
PubChem CID70234826
Molecular FormulaC29H29FN8O5
Molecular Weight588.60 g/mol
Exact Mass588.22
IUPAC Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[(1-methylpiperidin-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)C5CCN(C)CC5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H29FN8O5/c1-36-9-7-17(8-10-36)38(18-12-31-32-13-18)23-6-5-20-19(33-23)11-22(43-20)29(27(40)34-28(41)35-29)15-37-14-16-3-4-21(42-2)25(30)24(16)26(37)39/h3-6,11-13,17H,7-10,14-15H2,1-2H3,(H,31,32)(H2,34,35,40,41)/t29-/m0/s1
InChIKeyUANIRWMZESXSRX-LJAQVGFWSA-N
XLogP2.62
TPSA148.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.60
LogP ≤ 52.62
H-Bond Donors ≤ 53
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-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[(1-methylpiperidin-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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 70234826) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[(1-methylpiperidin-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-[(1-methylpiperidin-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-[(1-methylpiperidin-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)C5CCN(C)CC5)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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The InChIKey is UANIRWMZESXSRX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29FN8O5/c1-36-9-7-17(8-10-36)38(18-12-31-32-13-18)23-6-5-20-19(33-23)11-22(43-20)29(27(40)34-28(41)35-29)15-37-14-16-3-4-21(42-2)25(30)24(16)26(37)39/h3-6,11-13,17H,7-10,14-15H2,1-2H3,(H,31,32)(H2,34,35,40,41)/t29-/m0/s1.
What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[(1-methylpiperidin-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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 588.60 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70234826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).