(1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione

C30H27F2N5O3S — CID 130253220

IUPAC(1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione
SMILESC[C@H]1[C@H]2CCC3(NC(=O)c4c(OCc5ccccc5)c(=O)c(-c5nnc(Cc6ccc(F)cc6F)s5)cn4N3C)[C@@H]12
InChIInChI=1S/C30H27F2N5O3S/c1-16-20-10-11-30(24(16)20)33-28(39)25-27(40-15-17-6-4-3-5-7-17)26(38)21(14-37(25)36(30)2)29-35-34-23(41-29)12-18-8-9-19(31)13-22(18)32/h3-9,13-14,16,20,24H,10-12,15H2,1-2H3,(H,33,39)/t16-,20+,24-,30?/m0/s1
InChIKeyWJGNFKGBNIUKEF-CMZHBUPXSA-N
MW575.64 g/mol
LogP4.50
Rot. Bonds6

About (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione

(1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione (PubChem CID 130253220) has the molecular formula C30H27F2N5O3S and a molecular weight of 575.64 g/mol. Its IUPAC name is (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione.

Molecular Properties

Compound Name(1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione
PubChem CID130253220
Molecular FormulaC30H27F2N5O3S
Molecular Weight575.64 g/mol
Exact Mass575.18
IUPAC Name(1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione
SMILESC[C@H]1[C@H]2CCC3(NC(=O)c4c(OCc5ccccc5)c(=O)c(-c5nnc(Cc6ccc(F)cc6F)s5)cn4N3C)[C@@H]12
InChIInChI=1S/C30H27F2N5O3S/c1-16-20-10-11-30(24(16)20)33-28(39)25-27(40-15-17-6-4-3-5-7-17)26(38)21(14-37(25)36(30)2)29-35-34-23(41-29)12-18-8-9-19(31)13-22(18)32/h3-9,13-14,16,20,24H,10-12,15H2,1-2H3,(H,33,39)/t16-,20+,24-,30?/m0/s1
InChIKeyWJGNFKGBNIUKEF-CMZHBUPXSA-N
XLogP4.50
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione
CID 90245076
(2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130253235
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]-4-ethyl-5'-hydroxy-1',3'-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252342
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
(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]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one
CID 123804557
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
(3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255460
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
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

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione?
The IUPAC name of (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione (CID 130253220) is (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione.
What is the SMILES notation for (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione?
The canonical SMILES for (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione is C[C@H]1[C@H]2CCC3(NC(=O)c4c(OCc5ccccc5)c(=O)c(-c5nnc(Cc6ccc(F)cc6F)s5)cn4N3C)[C@@H]12.
What is the InChIKey of (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione?
The InChIKey is WJGNFKGBNIUKEF-CMZHBUPXSA-N. The full InChI is InChI=1S/C30H27F2N5O3S/c1-16-20-10-11-30(24(16)20)33-28(39)25-27(40-15-17-6-4-3-5-7-17)26(38)21(14-37(25)36(30)2)29-35-34-23(41-29)12-18-8-9-19(31)13-22(18)32/h3-9,13-14,16,20,24H,10-12,15H2,1-2H3,(H,33,39)/t16-,20+,24-,30?/m0/s1.
What are the key properties of (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione?
(1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione has a molecular weight of 575.64 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione is sourced from PubChem (CID 130253220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).