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

C17H16F3N5O2 — CID 51030931

IUPAC(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)CCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C17H16F3N5O2/c18-17(19,20)16(2-1-3-16)22-15(26)13-11-7-9-6-10(9)14(11)25(23-13)12-8-24(27)5-4-21-12/h4-5,8-10H,1-3,6-7H2,(H,22,26)/t9-,10-/m0/s1
InChIKeyLSGUAPNQQTXJTL-UWVGGRQHSA-N
MW379.34 g/mol
LogP1.78
Rot. Bonds3

About (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-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)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 51030931) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-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)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID51030931
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(C(F)(F)F)CCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C17H16F3N5O2/c18-17(19,20)16(2-1-3-16)22-15(26)13-11-7-9-6-10(9)14(11)25(23-13)12-8-24(27)5-4-21-12/h4-5,8-10H,1-3,6-7H2,(H,22,26)/t9-,10-/m0/s1
InChIKeyLSGUAPNQQTXJTL-UWVGGRQHSA-N
XLogP1.78
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.78
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 (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-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)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 51030931) is (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-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)cyclobutyl]-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)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(NC1(C(F)(F)F)CCC1)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)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is LSGUAPNQQTXJTL-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c18-17(19,20)16(2-1-3-16)22-15(26)13-11-7-9-6-10(9)14(11)25(23-13)12-8-24(27)5-4-21-12/h4-5,8-10H,1-3,6-7H2,(H,22,26)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-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)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 379.34 g/mol, XLogP of 1.78, 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)cyclobutyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 51030931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).