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

C23H17FN6O5 — CID 70235216

IUPAC(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cn[nH]c5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H17FN6O5/c1-34-16-4-2-11-9-30(20(31)18(11)19(16)24)10-23(21(32)28-22(33)29-23)17-6-14-15(35-17)5-3-13(27-14)12-7-25-26-8-12/h2-8H,9-10H2,1H3,(H,25,26)(H2,28,29,32,33)/t23-/m0/s1
InChIKeyNQNDONGIDJYVSR-QHCPKHFHSA-N
MW476.42 g/mol
LogP2.06
Rot. Bonds5

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 70235216) has the molecular formula C23H17FN6O5 and a molecular weight of 476.42 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
PubChem CID70235216
Molecular FormulaC23H17FN6O5
Molecular Weight476.42 g/mol
Exact Mass476.12
IUPAC Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cn[nH]c5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H17FN6O5/c1-34-16-4-2-11-9-30(20(31)18(11)19(16)24)10-23(21(32)28-22(33)29-23)17-6-14-15(35-17)5-3-13(27-14)12-7-25-26-8-12/h2-8H,9-10H2,1H3,(H,25,26)(H2,28,29,32,33)/t23-/m0/s1
InChIKeyNQNDONGIDJYVSR-QHCPKHFHSA-N
XLogP2.06
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 70235216) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cn[nH]c5)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-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The InChIKey is NQNDONGIDJYVSR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17FN6O5/c1-34-16-4-2-11-9-30(20(31)18(11)19(16)24)10-23(21(32)28-22(33)29-23)17-6-14-15(35-17)5-3-13(27-14)12-7-25-26-8-12/h2-8H,9-10H2,1H3,(H,25,26)(H2,28,29,32,33)/t23-/m0/s1.
What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 476.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1H-pyrazol-4-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70235216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).