3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C23H21FN6O3S — CID 130252516

IUPAC3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C1C1=CCN=C1
InChIInChI=1S/C23H21FN6O3S/c1-3-29-22(14-8-9-25-11-14)28(2)30-12-16(19(31)20(32)18(30)23(29)33)21-27-26-17(34-21)10-13-4-6-15(24)7-5-13/h4-8,11-12,22,32H,3,9-10H2,1-2H3
InChIKeyBQMYQEPTZTUPGO-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.18
Rot. Bonds5

About 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 130252516) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID130252516
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C1C1=CCN=C1
InChIInChI=1S/C23H21FN6O3S/c1-3-29-22(14-8-9-25-11-14)28(2)30-12-16(19(31)20(32)18(30)23(29)33)21-27-26-17(34-21)10-13-4-6-15(24)7-5-13/h4-8,11-12,22,32H,3,9-10H2,1-2H3
InChIKeyBQMYQEPTZTUPGO-UHFFFAOYSA-N
XLogP2.18
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-5-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 76901449
3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 90245057
(3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 172970284
3-acetyl-3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1'-methylspiro[cyclobutane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252376
2-tert-butyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 76901640
3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
CID 90245263
(7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-ethyl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 153236188
(4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086877
(4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69087056
(3R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086803
(3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086679
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-3,5'-dihydroxy-1'-methylspiro[cyclobutane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 76901452

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 130252516) is 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C1C1=CCN=C1.
What is the InChIKey of 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is BQMYQEPTZTUPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-3-29-22(14-8-9-25-11-14)28(2)30-12-16(19(31)20(32)18(30)23(29)33)21-27-26-17(34-21)10-13-4-6-15(24)7-5-13/h4-8,11-12,22,32H,3,9-10H2,1-2H3.
What are the key properties of 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 480.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 130252516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).