(4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C16H16F3N5O2 — CID 175888580

IUPAC(4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1CC21)C(F)(F)F
InChIInChI=1S/C16H16F3N5O2/c1-15(2,16(17,18)19)21-14(25)12-10-6-8-5-9(8)13(10)24(22-12)11-7-23(26)4-3-20-11/h3-4,7-9H,5-6H2,1-2H3,(H,21,25)/t8-,9?/m0/s1
InChIKeyOSPUFEQWYJESKT-IENPIDJESA-N
MW367.33 g/mol
LogP1.63
Rot. Bonds3

About (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 175888580) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID175888580
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name(4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1CC21)C(F)(F)F
InChIInChI=1S/C16H16F3N5O2/c1-15(2,16(17,18)19)21-14(25)12-10-6-8-5-9(8)13(10)24(22-12)11-7-23(26)4-3-20-11/h3-4,7-9H,5-6H2,1-2H3,(H,21,25)/t8-,9?/m0/s1
InChIKeyOSPUFEQWYJESKT-IENPIDJESA-N
XLogP1.63
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 175888580) is (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1CC21)C(F)(F)F.
What is the InChIKey of (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is OSPUFEQWYJESKT-IENPIDJESA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-15(2,16(17,18)19)21-14(25)12-10-6-8-5-9(8)13(10)24(22-12)11-7-23(26)4-3-20-11/h3-4,7-9H,5-6H2,1-2H3,(H,21,25)/t8-,9?/m0/s1.
What are the key properties of (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 367.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 175888580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).