5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine

C25H27FN3O6S- — CID 66663482

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCCC(=O)OC)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C25H28FN3O6S/c1-27-24(31)22-19-13-18(15-6-7-15)20(14-29(36(32)33)12-4-3-5-21(30)34-2)28-25(19)35-23(22)16-8-10-17(26)11-9-16/h8-11,13,15H,3-7,12,14H2,1-2H3,(H,27,31)(H,32,33)/p-1
InChIKeyWQGAOKXDCMEHAZ-UHFFFAOYSA-M
MW516.57 g/mol
LogP3.81
Rot. Bonds11

About 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine

5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 66663482) has the molecular formula C25H27FN3O6S- and a molecular weight of 516.57 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
PubChem CID66663482
Molecular FormulaC25H27FN3O6S-
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCCC(=O)OC)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C25H28FN3O6S/c1-27-24(31)22-19-13-18(15-6-7-15)20(14-29(36(32)33)12-4-3-5-21(30)34-2)28-25(19)35-23(22)16-8-10-17(26)11-9-16/h8-11,13,15H,3-7,12,14H2,1-2H3,(H,27,31)(H,32,33)/p-1
InChIKeyWQGAOKXDCMEHAZ-UHFFFAOYSA-M
XLogP3.81
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 66663482) is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCCC(=O)OC)S(=O)[O-])c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The InChIKey is WQGAOKXDCMEHAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28FN3O6S/c1-27-24(31)22-19-13-18(15-6-7-15)20(14-29(36(32)33)12-4-3-5-21(30)34-2)28-25(19)35-23(22)16-8-10-17(26)11-9-16/h8-11,13,15H,3-7,12,14H2,1-2H3,(H,27,31)(H,32,33)/p-1.
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 516.57 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66663482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).