[4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium

C19H21FN3O4+ — CID 58591188

IUPAC[4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium
SMILES[NH3+]C1CCC(NC(=O)c2cc(F)cnc2Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20FN3O4/c20-11-7-15(18(24)23-13-3-1-12(21)2-4-13)19(22-9-11)27-14-5-6-16-17(8-14)26-10-25-16/h5-9,12-13H,1-4,10,21H2,(H,23,24)/p+1
InChIKeyJCYKKFOOJKMBTO-UHFFFAOYSA-O
MW374.39 g/mol
LogP2.02
Rot. Bonds4

About [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium

[4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium (PubChem CID 58591188) has the molecular formula C19H21FN3O4+ and a molecular weight of 374.39 g/mol. Its IUPAC name is [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium.

Molecular Properties

Compound Name[4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium
PubChem CID58591188
Molecular FormulaC19H21FN3O4+
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium
SMILES[NH3+]C1CCC(NC(=O)c2cc(F)cnc2Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20FN3O4/c20-11-7-15(18(24)23-13-3-1-12(21)2-4-13)19(22-9-11)27-14-5-6-16-17(8-14)26-10-25-16/h5-9,12-13H,1-4,10,21H2,(H,23,24)/p+1
InChIKeyJCYKKFOOJKMBTO-UHFFFAOYSA-O
XLogP2.02
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium?
The IUPAC name of [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium (CID 58591188) is [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium.
What is the SMILES notation for [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium?
The canonical SMILES for [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium is [NH3+]C1CCC(NC(=O)c2cc(F)cnc2Oc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium?
The InChIKey is JCYKKFOOJKMBTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN3O4/c20-11-7-15(18(24)23-13-3-1-12(21)2-4-13)19(22-9-11)27-14-5-6-16-17(8-14)26-10-25-16/h5-9,12-13H,1-4,10,21H2,(H,23,24)/p+1.
What are the key properties of [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium?
[4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium has a molecular weight of 374.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]azanium is sourced from PubChem (CID 58591188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).