7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

C25H27F2N5O3S — CID 130252316

IUPAC7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C12CCC(C)CC2
InChIInChI=1S/C25H27F2N5O3S/c1-4-31-24(35)20-22(34)21(33)17(13-32(20)30(3)25(31)9-7-14(2)8-10-25)23-29-28-19(36-23)11-15-5-6-16(26)12-18(15)27/h5-6,12-14,34H,4,7-11H2,1-3H3
InChIKeyHCEGHDKVUGJTQI-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.89
Rot. Bonds4

About 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (PubChem CID 130252316) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.

Molecular Properties

Compound Name7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
PubChem CID130252316
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C12CCC(C)CC2
InChIInChI=1S/C25H27F2N5O3S/c1-4-31-24(35)20-22(34)21(33)17(13-32(20)30(3)25(31)9-7-14(2)8-10-25)23-29-28-19(36-23)11-15-5-6-16(26)12-18(15)27/h5-6,12-14,34H,4,7-11H2,1-3H3
InChIKeyHCEGHDKVUGJTQI-UHFFFAOYSA-N
XLogP3.89
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione with MolForge

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Related Compounds

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
(3R,4S)-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-4-(1-methoxyethenyl)-1',3-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252422
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-ethyl-5'-hydroxy-1',3'-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252342
3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 76902211
(1S,5R)-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[bicyclo[3.1.0]hexane-2,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 75593338
(1S,5R)-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-5'-hydroxy-1',3'-dimethylspiro[bicyclo[3.1.0]hexane-2,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252430
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-(2,2-difluoropropyl)-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
CID 130252527
1-acetyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5-hydroxy-2,2-dimethylpyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 130252532
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-N-[(1-methylimidazol-4-yl)methyl]-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
CID 118517650
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N-(2-methoxyethyl)-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
CID 90245328
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1-(hydroxymethyl)-1',3'-dimethylspiro[bicyclo[3.1.0]hexane-2,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 123911122
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-(2H-pyrrol-4-ylmethyl)spiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
CID 130252530

Frequently Asked Questions

What is the IUPAC name of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
The IUPAC name of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (CID 130252316) is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.
What is the SMILES notation for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
The canonical SMILES for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is CCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C12CCC(C)CC2.
What is the InChIKey of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
The InChIKey is HCEGHDKVUGJTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-4-31-24(35)20-22(34)21(33)17(13-32(20)30(3)25(31)9-7-14(2)8-10-25)23-29-28-19(36-23)11-15-5-6-16(26)12-18(15)27/h5-6,12-14,34H,4,7-11H2,1-3H3.
What are the key properties of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione has a molecular weight of 515.59 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is sourced from PubChem (CID 130252316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).