pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane

C29H32F5N5O2S — CID 123252416

IUPACpentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane
SMILESCOc1cc(C=C2CCCN3C2=NCC2(CCOCC2)N3c2ccc(S(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H32F5N5O2S/c1-21-18-37(20-36-21)26-10-5-22(17-27(26)40-2)16-23-4-3-13-38-28(23)35-19-29(11-14-41-15-12-29)39(38)24-6-8-25(9-7-24)42(30,31,32,33)34/h5-10,16-18,20H,3-4,11-15,19H2,1-2H3
InChIKeyNCISDKRVYMESOF-UHFFFAOYSA-N
MW609.67 g/mol
LogP7.71
Rot. Bonds5

About pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane

pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane (PubChem CID 123252416) has the molecular formula C29H32F5N5O2S and a molecular weight of 609.67 g/mol. Its IUPAC name is pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane
PubChem CID123252416
Molecular FormulaC29H32F5N5O2S
Molecular Weight609.67 g/mol
Exact Mass609.22
IUPAC Namepentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane
SMILESCOc1cc(C=C2CCCN3C2=NCC2(CCOCC2)N3c2ccc(S(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H32F5N5O2S/c1-21-18-37(20-36-21)26-10-5-22(17-27(26)40-2)16-23-4-3-13-38-28(23)35-19-29(11-14-41-15-12-29)39(38)24-6-8-25(9-7-24)42(30,31,32,33)34/h5-10,16-18,20H,3-4,11-15,19H2,1-2H3
InChIKeyNCISDKRVYMESOF-UHFFFAOYSA-N
XLogP7.71
TPSA55.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane 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

pentafluoro-[4-[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,2-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-3-yl]phenoxy]-λ6-sulfane
CID 123538276
[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-trimethylsilane;pentafluoro-[4-[(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,4,7,8,9-hexahydropyrido[1,2-b][1,2,4]triazepin-5-yl]phenoxy]-λ6-sulfane;pentafluoro-[4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane
CID 159754038
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine
CID 67678724
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67678911
(9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one
CID 143987753
5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one
CID 77334681
[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-2,1'-cyclopropane]-4-yl]phenyl]-trimethylsilane
CID 67678964
(8'Z)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 59502188
(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(oxan-4-yl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46205875
[2,6-difluoro-4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-trimethylsilane;(10Z)-5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,7,8-tetrahydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazepine;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;7-[(E)-[4-(4-fluorophenyl)-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-9-ylidene]methyl]-4-(4-methylimidazol-1-yl)-1,3-benzoxazole;pentafluoro-[4-[(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,4,7,8,9-hexahydropyrido[1,2-b][1,2,4]triazepin-5-yl]phenoxy]-λ6-sulfane;pentafluoro-[4-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane
CID 159024730
9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[7,8-dihydro-6H-pyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclohexane]-4-one
CID 75150969
(8'E)-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,3-dihydrochromene-4,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 25145701

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane (CID 123252416) is pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane is COc1cc(C=C2CCCN3C2=NCC2(CCOCC2)N3c2ccc(S(F)(F)(F)(F)F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane?
The InChIKey is NCISDKRVYMESOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N5O2S/c1-21-18-37(20-36-21)26-10-5-22(17-27(26)40-2)16-23-4-3-13-38-28(23)35-19-29(11-14-41-15-12-29)39(38)24-6-8-25(9-7-24)42(30,31,32,33)34/h5-10,16-18,20H,3-4,11-15,19H2,1-2H3.
What are the key properties of pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane?
pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane has a molecular weight of 609.67 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazine-3,4'-oxane]-4-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 123252416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).