2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide

C26H25F3N6O2S — CID 146413533

IUPAC2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide
SMILESCc1ccc(Cc2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC2(CNC2)Oc2ncccc2S1=O
InChIInChI=1S/C26H25F3N6O2S/c1-16-5-6-18(10-19-7-9-35-22(17(19)2)32-33-24(35)26(27,28)29)11-20(16)12-34-15-25(13-30-14-25)37-23-21(38(34)36)4-3-8-31-23/h3-9,11,30H,10,12-15H2,1-2H3
InChIKeyBXCUATJZXFLMOF-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.61
Rot. Bonds4

About 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide

2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide (PubChem CID 146413533) has the molecular formula C26H25F3N6O2S and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide.

Molecular Properties

Compound Name2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide
PubChem CID146413533
Molecular FormulaC26H25F3N6O2S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide
SMILESCc1ccc(Cc2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC2(CNC2)Oc2ncccc2S1=O
InChIInChI=1S/C26H25F3N6O2S/c1-16-5-6-18(10-19-7-9-35-22(17(19)2)32-33-24(35)26(27,28)29)11-20(16)12-34-15-25(13-30-14-25)37-23-21(38(34)36)4-3-8-31-23/h3-9,11,30H,10,12-15H2,1-2H3
InChIKeyBXCUATJZXFLMOF-UHFFFAOYSA-N
XLogP3.61
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide with MolForge

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Related Compounds

US10947252, Example 268
CID 146372121
US10947252, Example 256
CID 146372144
US10947252, Example 463
CID 146372150
US10947252, Example 466
CID 146372175
US10947252, Example 259
CID 146372278
US10947252, Example 472
CID 146372337
US10947252, Example 535
CID 146372450
US10947252, Example 52
CID 146372559
US10947252, Example 526
CID 146372563
US10947252, Example 532
CID 146372608
US10947252, Example 188
CID 146372653
US10947252, Example 575
CID 146372717

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide?
The IUPAC name of 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide (CID 146413533) is 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide.
What is the SMILES notation for 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide?
The canonical SMILES for 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide is Cc1ccc(Cc2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC2(CNC2)Oc2ncccc2S1=O.
What is the InChIKey of 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide?
The InChIKey is BXCUATJZXFLMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2S/c1-16-5-6-18(10-19-7-9-35-22(17(19)2)32-33-24(35)26(27,28)29)11-20(16)12-34-15-25(13-30-14-25)37-23-21(38(34)36)4-3-8-31-23/h3-9,11,30H,10,12-15H2,1-2H3.
What are the key properties of 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide?
2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide has a molecular weight of 542.59 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide is sourced from PubChem (CID 146413533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).