3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide

C21H18FN5O3S — CID 53310979

IUPAC3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CC(F)C5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C21H18FN5O3S/c1-26-10-15(9-24-26)14-6-19-20(23-8-14)5-3-13-2-4-17(7-18(13)21(19)28)25-31(29,30)27-11-16(22)12-27/h2-10,16,25H,11-12H2,1H3
InChIKeyWZDLFQBBDQTFJF-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.46
Rot. Bonds4

About 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide

3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide (PubChem CID 53310979) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide
PubChem CID53310979
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CC(F)C5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C21H18FN5O3S/c1-26-10-15(9-24-26)14-6-19-20(23-8-14)5-3-13-2-4-17(7-18(13)21(19)28)25-31(29,30)27-11-16(22)12-27/h2-10,16,25H,11-12H2,1H3
InChIKeyWZDLFQBBDQTFJF-UHFFFAOYSA-N
XLogP2.46
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide?
The IUPAC name of 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide (CID 53310979) is 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide is Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CC(F)C5)cc4c(=O)c3c2)cn1.
What is the InChIKey of 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide?
The InChIKey is WZDLFQBBDQTFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-26-10-15(9-24-26)14-6-19-20(23-8-14)5-3-13-2-4-17(7-18(13)21(19)28)25-31(29,30)27-11-16(22)12-27/h2-10,16,25H,11-12H2,1H3.
What are the key properties of 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide?
3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide has a molecular weight of 439.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 53310979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).