N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide

C17H16F2N4O5 — CID 139426988

IUPACN-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(CCO)CN2
InChIInChI=1S/C17H16F2N4O5/c18-10-2-1-9(12(19)5-10)6-20-16(27)11-7-23-13(15(26)14(11)25)17(28)22(3-4-24)8-21-23/h1-2,5,7,21,24,26H,3-4,6,8H2,(H,20,27)
InChIKeyRPEQBAHAPYSYEN-UHFFFAOYSA-N
MW394.33 g/mol
LogP-0.29
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide

N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 139426988) has the molecular formula C17H16F2N4O5 and a molecular weight of 394.33 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID139426988
Molecular FormulaC17H16F2N4O5
Molecular Weight394.33 g/mol
Exact Mass394.11
IUPAC NameN-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(CCO)CN2
InChIInChI=1S/C17H16F2N4O5/c18-10-2-1-9(12(19)5-10)6-20-16(27)11-7-23-13(15(26)14(11)25)17(28)22(3-4-24)8-21-23/h1-2,5,7,21,24,26H,3-4,6,8H2,(H,20,27)
InChIKeyRPEQBAHAPYSYEN-UHFFFAOYSA-N
XLogP-0.29
TPSA123.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139427037
N-[(2,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)-4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139426985
N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-methoxyethyl)-1-[2-(methylamino)ethyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 67742424
7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-morpholin-4-ylethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 158340954
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
(3S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-4-methyl-7-methylidene-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 163981218
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1'-(2-methoxyethyl)-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 122660412
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402008
(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90312068
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90322999
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2-propylspiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-7-carboxamide
CID 122660389

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide (CID 139426988) is N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(CCO)CN2.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is RPEQBAHAPYSYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O5/c18-10-2-1-9(12(19)5-10)6-20-16(27)11-7-23-13(15(26)14(11)25)17(28)22(3-4-24)8-21-23/h1-2,5,7,21,24,26H,3-4,6,8H2,(H,20,27).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide?
N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 394.33 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 139426988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).