1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

C17H14F5N3O2S — CID 53380340

IUPAC1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCN1c2nc(-c3ccccc3C(F)(F)F)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C17H14F5N3O2S/c1-24-15-14(25(28(24,26)27)9-10-8-16(10,18)19)7-6-13(23-15)11-4-2-3-5-12(11)17(20,21)22/h2-7,10H,8-9H2,1H3
InChIKeyLAIZGWXYCWZTTE-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.92
Rot. Bonds3

About 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (PubChem CID 53380340) has the molecular formula C17H14F5N3O2S and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
PubChem CID53380340
Molecular FormulaC17H14F5N3O2S
Molecular Weight419.38 g/mol
Exact Mass419.07
IUPAC Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
SMILESCN1c2nc(-c3ccccc3C(F)(F)F)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C17H14F5N3O2S/c1-24-15-14(25(28(24,26)27)9-10-8-16(10,18)19)7-6-13(23-15)11-4-2-3-5-12(11)17(20,21)22/h2-7,10H,8-9H2,1H3
InChIKeyLAIZGWXYCWZTTE-UHFFFAOYSA-N
XLogP3.92
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (CID 53380340) is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.
What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is CN1c2nc(-c3ccccc3C(F)(F)F)ccc2N(CC2CC2(F)F)S1(=O)=O.
What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
The InChIKey is LAIZGWXYCWZTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O2S/c1-24-15-14(25(28(24,26)27)9-10-8-16(10,18)19)7-6-13(23-15)11-4-2-3-5-12(11)17(20,21)22/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?
1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide has a molecular weight of 419.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is sourced from PubChem (CID 53380340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).