2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

C22H23FN4O3S — CID 90757065

IUPAC2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1NC1CC1
InChIInChI=1S/C22H23FN4O3S/c23-18-2-6-21(7-3-18)31(28,29)27-11-9-20(10-12-27)26-30-15-16-1-8-22(17(13-16)14-24)25-19-4-5-19/h1-3,6-9,13,19,25-26H,4-5,10-12,15H2
InChIKeyNMSMGBPDUIUZMF-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.27
Rot. Bonds8

About 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 90757065) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID90757065
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1NC1CC1
InChIInChI=1S/C22H23FN4O3S/c23-18-2-6-21(7-3-18)31(28,29)27-11-9-20(10-12-27)26-30-15-16-1-8-22(17(13-16)14-24)25-19-4-5-19/h1-3,6-9,13,19,25-26H,4-5,10-12,15H2
InChIKeyNMSMGBPDUIUZMF-UHFFFAOYSA-N
XLogP3.27
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 90757065) is 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is N#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is NMSMGBPDUIUZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-18-2-6-21(7-3-18)31(28,29)27-11-9-20(10-12-27)26-30-15-16-1-8-22(17(13-16)14-24)25-19-4-5-19/h1-3,6-9,13,19,25-26H,4-5,10-12,15H2.
What are the key properties of 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 442.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-5-[[[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 90757065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).