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

C16H16F3N5O3 — CID 123698303

IUPAC(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(N[C@H](CO)CC(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C16H16F3N5O3/c17-16(18,19)5-9(7-25)21-15(26)13-11-4-8-3-10(8)14(11)24(22-13)12-6-23(27)2-1-20-12/h1-2,6,8-10,25H,3-5,7H2,(H,21,26)/t8-,9-,10-/m0/s1
InChIKeyMJZPLHQRBZZGJT-GUBZILKMSA-N
MW383.33 g/mol
LogP0.60
Rot. Bonds5

About (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-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-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123698303) has the molecular formula C16H16F3N5O3 and a molecular weight of 383.33 g/mol. Its IUPAC name is (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-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-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123698303
Molecular FormulaC16H16F3N5O3
Molecular Weight383.33 g/mol
Exact Mass383.12
IUPAC Name(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(N[C@H](CO)CC(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C16H16F3N5O3/c17-16(18,19)5-9(7-25)21-15(26)13-11-4-8-3-10(8)14(11)24(22-13)12-6-23(27)2-1-20-12/h1-2,6,8-10,25H,3-5,7H2,(H,21,26)/t8-,9-,10-/m0/s1
InChIKeyMJZPLHQRBZZGJT-GUBZILKMSA-N
XLogP0.60
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Olorinab
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(2S,4S)-N-[(1S)-2-hydroxy-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 60168356
(1aR,5aR)-2-Pyrazin-2-yl-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic Acid ((S)-1-Hydroxymethyl-2,2-dimethyl-propyl)-amide
CID 60168357
(1aS,5aS)-2-Pyrazin-2-yl-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic Acid ((S)-1-Hydroxymethyl-2,2-dimethyl-propyl)-amide
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(2S,4S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 60168627
(2S,4S)-N-(1-methylcyclopropyl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 68353389
(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720581
(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720583
(2R,4R)-N-(1-hydroxy-2-methylpropan-2-yl)-9-pyrimidin-4-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720584

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-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-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123698303) is (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-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-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-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-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(N[C@H](CO)CC(F)(F)F)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-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is MJZPLHQRBZZGJT-GUBZILKMSA-N. The full InChI is InChI=1S/C16H16F3N5O3/c17-16(18,19)5-9(7-25)21-15(26)13-11-4-8-3-10(8)14(11)24(22-13)12-6-23(27)2-1-20-12/h1-2,6,8-10,25H,3-5,7H2,(H,21,26)/t8-,9-,10-/m0/s1.
What are the key properties of (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-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-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 383.33 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123698303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).