(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

C28H31F2N5O4S — CID 130252422

IUPAC(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
SMILESC=C(OC)[C@H]1CCC2(C[C@H]1C)N(CC)C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn1N2C
InChIInChI=1S/C28H31F2N5O4S/c1-6-34-27(38)23-25(37)24(36)20(26-32-31-22(40-26)11-17-7-8-18(29)12-21(17)30)14-35(23)33(4)28(34)10-9-19(15(2)13-28)16(3)39-5/h7-8,12,14-15,19,37H,3,6,9-11,13H2,1-2,4-5H3/t15-,19+,28?/m1/s1
InChIKeyKBTAZMAYXLUSFQ-LUYSXTQWSA-N
MW571.65 g/mol
LogP4.28
Rot. Bonds6

About (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

(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 (PubChem CID 130252422) has the molecular formula C28H31F2N5O4S and a molecular weight of 571.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130252422
Molecular FormulaC28H31F2N5O4S
Molecular Weight571.65 g/mol
Exact Mass571.21
IUPAC Name(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
SMILESC=C(OC)[C@H]1CCC2(C[C@H]1C)N(CC)C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn1N2C
InChIInChI=1S/C28H31F2N5O4S/c1-6-34-27(38)23-25(37)24(36)20(26-32-31-22(40-26)11-17-7-8-18(29)12-21(17)30)14-35(23)33(4)28(34)10-9-19(15(2)13-28)16(3)39-5/h7-8,12,14-15,19,37H,3,6,9-11,13H2,1-2,4-5H3/t15-,19+,28?/m1/s1
InChIKeyKBTAZMAYXLUSFQ-LUYSXTQWSA-N
XLogP4.28
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
(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]-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
ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate
CID 123702892
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]-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]-2-ethyl-5-hydroxy-15-methylsulfonyl-2,9,10,15-tetrazapentacyclo[8.7.0.01,13.04,9.011,13]heptadeca-4,7-diene-3,6-dione
CID 123895207

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(OC)[C@H]1CCC2(C[C@H]1C)N(CC)C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn1N2C.
What is the InChIKey of (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?
The InChIKey is KBTAZMAYXLUSFQ-LUYSXTQWSA-N. The full InChI is InChI=1S/C28H31F2N5O4S/c1-6-34-27(38)23-25(37)24(36)20(26-32-31-22(40-26)11-17-7-8-18(29)12-21(17)30)14-35(23)33(4)28(34)10-9-19(15(2)13-28)16(3)39-5/h7-8,12,14-15,19,37H,3,6,9-11,13H2,1-2,4-5H3/t15-,19+,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 571.65 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130252422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).