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

C21H19FN4O3S — CID 154940338

IUPAC1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide
SMILESN#Cc1cc2c(nc1N1CCC(C(=O)NSCc3cccc(F)c3)CC1)COC2=O
InChIInChI=1S/C21H19FN4O3S/c22-16-3-1-2-13(8-16)12-30-25-20(27)14-4-6-26(7-5-14)19-15(10-23)9-17-18(24-19)11-29-21(17)28/h1-3,8-9,14H,4-7,11-12H2,(H,25,27)
InChIKeyVQBJEJZIWZRCKH-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.94
Rot. Bonds5

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

1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide (PubChem CID 154940338) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide
PubChem CID154940338
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide
SMILESN#Cc1cc2c(nc1N1CCC(C(=O)NSCc3cccc(F)c3)CC1)COC2=O
InChIInChI=1S/C21H19FN4O3S/c22-16-3-1-2-13(8-16)12-30-25-20(27)14-4-6-26(7-5-14)19-15(10-23)9-17-18(24-19)11-29-21(17)28/h1-3,8-9,14H,4-7,11-12H2,(H,25,27)
InChIKeyVQBJEJZIWZRCKH-UHFFFAOYSA-N
XLogP2.94
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.94
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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Related Compounds

N-benzylsulfanyl-1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carboxamide
CID 154940589
1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)piperidine-4-carbonyl chloride
CID 149371526
1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-4-fluoro-N-(1-phenylethylsulfanyl)piperidine-4-carboxamide
CID 154940606
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid
CID 68847372
ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate
CID 162148371
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid
CID 69169498
N-[[1-(3-cyano-7,8-dihydro-5H-pyrano[4,3-b]pyridin-2-yl)-4-fluoropiperidin-4-yl]methyl]cyclopropanecarboxamide
CID 175648199
N-[(3-fluorophenyl)methyl]-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperidine-4-carboxamide
CID 134793193
2-[4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 127365465
N-cyclohexyl-1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 53135930
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid
CID 69168279
1-[(3-fluorophenyl)methyl]-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 75479400

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide (CID 154940338) is 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide is N#Cc1cc2c(nc1N1CCC(C(=O)NSCc3cccc(F)c3)CC1)COC2=O.
What is the InChIKey of 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide?
The InChIKey is VQBJEJZIWZRCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c22-16-3-1-2-13(8-16)12-30-25-20(27)14-4-6-26(7-5-14)19-15(10-23)9-17-18(24-19)11-29-21(17)28/h1-3,8-9,14H,4-7,11-12H2,(H,25,27).
What are the key properties of 1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide?
1-(3-cyano-5-oxo-7H-furo[3,4-b]pyridin-2-yl)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 2.94, 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)-N-[(3-fluorophenyl)methylsulfanyl]piperidine-4-carboxamide is sourced from PubChem (CID 154940338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).