N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide

C17H10F3N3O3S — CID 56848404

IUPACN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3ccncc3F)s1)OC(F)(F)O2
InChIInChI=1S/C17H10F3N3O3S/c1-8-4-12-13(26-17(19,20)25-12)5-10(8)14-7-22-16(27-14)23-15(24)9-2-3-21-6-11(9)18/h2-7H,1H3,(H,22,23,24)
InChIKeyUMXYVWPMDRFJPE-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.23
Rot. Bonds3

About N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide

N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide (PubChem CID 56848404) has the molecular formula C17H10F3N3O3S and a molecular weight of 393.35 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide
PubChem CID56848404
Molecular FormulaC17H10F3N3O3S
Molecular Weight393.35 g/mol
Exact Mass393.04
IUPAC NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3ccncc3F)s1)OC(F)(F)O2
InChIInChI=1S/C17H10F3N3O3S/c1-8-4-12-13(26-17(19,20)25-12)5-10(8)14-7-22-16(27-14)23-15(24)9-2-3-21-6-11(9)18/h2-7H,1H3,(H,22,23,24)
InChIKeyUMXYVWPMDRFJPE-UHFFFAOYSA-N
XLogP4.23
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide (CID 56848404) is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3ccncc3F)s1)OC(F)(F)O2.
What is the InChIKey of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide?
The InChIKey is UMXYVWPMDRFJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3S/c1-8-4-12-13(26-17(19,20)25-12)5-10(8)14-7-22-16(27-14)23-15(24)9-2-3-21-6-11(9)18/h2-7H,1H3,(H,22,23,24).
What are the key properties of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide?
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide has a molecular weight of 393.35 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 56848404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).