5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide

C17H17BrFN3OS — CID 102557076

IUPAC5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide
SMILESCN(C)c1ncc(Br)cc1C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C17H17BrFN3OS/c1-22(2)16-12(8-10(18)9-20-16)17(23)21-14-6-7-24-15-11(14)4-3-5-13(15)19/h3-5,8-9,14H,6-7H2,1-2H3,(H,21,23)
InChIKeyUHSMZYPWIUCGKG-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.02
Rot. Bonds3

About 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide

5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide (PubChem CID 102557076) has the molecular formula C17H17BrFN3OS and a molecular weight of 410.31 g/mol. Its IUPAC name is 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide
PubChem CID102557076
Molecular FormulaC17H17BrFN3OS
Molecular Weight410.31 g/mol
Exact Mass409.03
IUPAC Name5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide
SMILESCN(C)c1ncc(Br)cc1C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C17H17BrFN3OS/c1-22(2)16-12(8-10(18)9-20-16)17(23)21-14-6-7-24-15-11(14)4-3-5-13(15)19/h3-5,8-9,14H,6-7H2,1-2H3,(H,21,23)
InChIKeyUHSMZYPWIUCGKG-UHFFFAOYSA-N
XLogP4.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide (CID 102557076) is 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide is CN(C)c1ncc(Br)cc1C(=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide?
The InChIKey is UHSMZYPWIUCGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3OS/c1-22(2)16-12(8-10(18)9-20-16)17(23)21-14-6-7-24-15-11(14)4-3-5-13(15)19/h3-5,8-9,14H,6-7H2,1-2H3,(H,21,23).
What are the key properties of 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide?
5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide has a molecular weight of 410.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(dimethylamino)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 102557076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).