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

C25H28FN3O6S — CID 66663483

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]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)
InChIKeyWQGAOKXDCMEHAZ-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.15
Rot. Bonds11

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

5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 66663483) has the molecular formula C25H28FN3O6S and a molecular weight of 517.58 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
PubChem CID66663483
Molecular FormulaC25H28FN3O6S
Molecular Weight517.58 g/mol
Exact Mass517.17
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]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)
InChIKeyWQGAOKXDCMEHAZ-UHFFFAOYSA-N
XLogP4.15
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663905
5-cyclopropyl-6-[[hexyl(sulfino)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 71065812
5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid
CID 77160029
5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 71065817
5-cyclopropyl-2-(4-ethylphenyl)-6-[[hexyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 122472615
6-[[3-(1-acetyl-4-carboxyoxypiperidin-4-yl)propyl-sulfinoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 122472649
6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 122472687
6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 66664044
2-[[(2R)-5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-methylpentanoyl]amino]-2-phenylacetic acid
CID 122472586
6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 123173472
6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663403
6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66664298

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 66663483) is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]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)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The InChIKey is WQGAOKXDCMEHAZ-UHFFFAOYSA-N. 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).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 517.58 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66663483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).