2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide

C28H28F3N5O3S — CID 146412956

IUPAC2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide
SMILESCc1ccc(Cc2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CCOCC2)Oc2ncc(F)cc2S1=O
InChIInChI=1S/C28H28F3N5O3S/c1-17-3-4-19(11-20-5-8-36-25(18(20)2)33-34-26(36)24(30)31)12-21(17)15-35-16-28(6-9-38-10-7-28)39-27-23(40(35)37)13-22(29)14-32-27/h3-5,8,12-14,24H,6-7,9-11,15-16H2,1-2H3
InChIKeyCTPWOXYHHHZXTN-UHFFFAOYSA-N
MW571.63 g/mol
LogP4.88
Rot. Bonds5

About 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide

2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide (PubChem CID 146412956) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide.

Molecular Properties

Compound Name2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide
PubChem CID146412956
Molecular FormulaC28H28F3N5O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Name2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide
SMILESCc1ccc(Cc2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CCOCC2)Oc2ncc(F)cc2S1=O
InChIInChI=1S/C28H28F3N5O3S/c1-17-3-4-19(11-20-5-8-36-25(18(20)2)33-34-26(36)24(30)31)12-21(17)15-35-16-28(6-9-38-10-7-28)39-27-23(40(35)37)13-22(29)14-32-27/h3-5,8,12-14,24H,6-7,9-11,15-16H2,1-2H3
InChIKeyCTPWOXYHHHZXTN-UHFFFAOYSA-N
XLogP4.88
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide?
The IUPAC name of 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide (CID 146412956) is 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide.
What is the SMILES notation for 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide?
The canonical SMILES for 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide is Cc1ccc(Cc2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CCOCC2)Oc2ncc(F)cc2S1=O.
What is the InChIKey of 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide?
The InChIKey is CTPWOXYHHHZXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-17-3-4-19(11-20-5-8-36-25(18(20)2)33-34-26(36)24(30)31)12-21(17)15-35-16-28(6-9-38-10-7-28)39-27-23(40(35)37)13-22(29)14-32-27/h3-5,8,12-14,24H,6-7,9-11,15-16H2,1-2H3.
What are the key properties of 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide?
2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide has a molecular weight of 571.63 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide is sourced from PubChem (CID 146412956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).