1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide

C22H21FN4O3S — CID 154940606

IUPAC1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide
SMILESCC(SNC(=O)C1(F)CCN(c2nc3c(cc2C#N)C(=O)OC3)CC1)c1ccccc1
InChIInChI=1S/C22H21FN4O3S/c1-14(15-5-3-2-4-6-15)31-26-21(29)22(23)7-9-27(10-8-22)19-16(12-24)11-17-18(25-19)13-30-20(17)28/h2-6,11,14H,7-10,13H2,1H3,(H,26,29)
InChIKeyKJVBMJLSENPLAG-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.46
Rot. Bonds5

About 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide

1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide (PubChem CID 154940606) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide
PubChem CID154940606
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide
SMILESCC(SNC(=O)C1(F)CCN(c2nc3c(cc2C#N)C(=O)OC3)CC1)c1ccccc1
InChIInChI=1S/C22H21FN4O3S/c1-14(15-5-3-2-4-6-15)31-26-21(29)22(23)7-9-27(10-8-22)19-16(12-24)11-17-18(25-19)13-30-20(17)28/h2-6,11,14H,7-10,13H2,1H3,(H,26,29)
InChIKeyKJVBMJLSENPLAG-UHFFFAOYSA-N
XLogP3.46
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide (CID 154940606) is 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide is CC(SNC(=O)C1(F)CCN(c2nc3c(cc2C#N)C(=O)OC3)CC1)c1ccccc1.
What is the InChIKey of 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide?
The InChIKey is KJVBMJLSENPLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-14(15-5-3-2-4-6-15)31-26-21(29)22(23)7-9-27(10-8-22)19-16(12-24)11-17-18(25-19)13-30-20(17)28/h2-6,11,14H,7-10,13H2,1H3,(H,26,29).
What are the key properties of 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide?
1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide is sourced from PubChem (CID 154940606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).