3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide

C22H20F3N4O4+ — CID 164928603

IUPAC3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide
SMILESC=CC[n+]1cn([C@@H](C)C=C)c(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn21
InChIInChI=1S/C22H19F3N4O4/c1-4-6-27-11-28(12(3)5-2)22(33)18-20(31)19(30)15(10-29(18)27)21(32)26-9-14-16(24)7-13(23)8-17(14)25/h4-5,7-8,10-12H,1-2,6,9H2,3H3,(H-,26,31,32,33)/p+1/t12-/m0/s1
InChIKeyRKXNYGSPGRWQFX-LBPRGKRZSA-O
MW461.42 g/mol
LogP1.73
Rot. Bonds7

About 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide

3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide (PubChem CID 164928603) has the molecular formula C22H20F3N4O4+ and a molecular weight of 461.42 g/mol. Its IUPAC name is 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide.

Molecular Properties

Compound Name3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide
PubChem CID164928603
Molecular FormulaC22H20F3N4O4+
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC Name3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide
SMILESC=CC[n+]1cn([C@@H](C)C=C)c(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn21
InChIInChI=1S/C22H19F3N4O4/c1-4-6-27-11-28(12(3)5-2)22(33)18-20(31)19(30)15(10-29(18)27)21(32)26-9-14-16(24)7-13(23)8-17(14)25/h4-5,7-8,10-12H,1-2,6,9H2,3H3,(H-,26,31,32,33)/p+1/t12-/m0/s1
InChIKeyRKXNYGSPGRWQFX-LBPRGKRZSA-O
XLogP1.73
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-fluoropent-3-en-2-yl]-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699857
6-formyl-5-hydroxy-1-[2-[[(2S)-2-hydroxybutyl]-methylamino]ethyl]-4-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
CID 155699819
9-hydroxy-2-(4-methylpentan-2-yl)-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155455
2-cyclopentyl-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]pyrido[1,2-a]pyrazine-7-carboxamide
CID 153381837
2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699933
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101
(10S,14R)-4-hydroxy-10,14-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 130391719
(3R,4S)-4-(cyclopropylmethyl)-9-hydroxy-2,3-dimethyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 138599767
(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328202
(1S,11S,12R,13R,15S)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 86765125
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 123142412
(2S,6R)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 121422009

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide?
The IUPAC name of 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide (CID 164928603) is 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide.
What is the SMILES notation for 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide?
The canonical SMILES for 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide is C=CC[n+]1cn([C@@H](C)C=C)c(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn21.
What is the InChIKey of 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide?
The InChIKey is RKXNYGSPGRWQFX-LBPRGKRZSA-O. The full InChI is InChI=1S/C22H19F3N4O4/c1-4-6-27-11-28(12(3)5-2)22(33)18-20(31)19(30)15(10-29(18)27)21(32)26-9-14-16(24)7-13(23)8-17(14)25/h4-5,7-8,10-12H,1-2,6,9H2,3H3,(H-,26,31,32,33)/p+1/t12-/m0/s1.
What are the key properties of 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide?
3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-but-3-en-2-yl]-5-hydroxy-4,6-dioxo-1-prop-2-enyl-N-[(2,4,6-trifluorophenyl)methyl]pyrido[2,1-f][1,2,4]triazin-1-ium-7-carboxamide is sourced from PubChem (CID 164928603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).