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

C16H14F3N5O2 — CID 51030930

IUPAC(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)CC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C16H14F3N5O2/c17-16(18,19)15(1-2-15)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,1-2,5-6H2,(H,21,25)/t8-,9-/m0/s1
InChIKeyQPPHCBBJRRBWSW-IUCAKERBSA-N
MW365.32 g/mol
LogP1.38
Rot. Bonds3

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

(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 51030930) has the molecular formula C16H14F3N5O2 and a molecular weight of 365.32 g/mol. Its IUPAC name is (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID51030930
Molecular FormulaC16H14F3N5O2
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Name(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)CC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C16H14F3N5O2/c17-16(18,19)15(1-2-15)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,1-2,5-6H2,(H,21,25)/t8-,9-/m0/s1
InChIKeyQPPHCBBJRRBWSW-IUCAKERBSA-N
XLogP1.38
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 51.38
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'}

Analyze (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 51030930) is (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(NC1(C(F)(F)F)CC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is QPPHCBBJRRBWSW-IUCAKERBSA-N. The full InChI is InChI=1S/C16H14F3N5O2/c17-16(18,19)15(1-2-15)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,1-2,5-6H2,(H,21,25)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 365.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 51030930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).