N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide

C19H20F4N6O2S — CID 90155233

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3n2)cc1NCC(F)(F)F
InChIInChI=1S/C19H20F4N6O2S/c1-18(2,31)13(20)7-25-16(30)10-6-24-15(5-12(10)26-8-19(21,22)23)28-14-4-3-11-17(29-14)32-9-27-11/h3-6,9,13,31H,7-8H2,1-2H3,(H,25,30)(H2,24,26,28,29)/t13-/m1/s1
InChIKeyMYEJBIMJPWLLHM-CYBMUJFWSA-N
MW472.47 g/mol
LogP3.64
Rot. Bonds8

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide (PubChem CID 90155233) has the molecular formula C19H20F4N6O2S and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide
PubChem CID90155233
Molecular FormulaC19H20F4N6O2S
Molecular Weight472.47 g/mol
Exact Mass472.13
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3n2)cc1NCC(F)(F)F
InChIInChI=1S/C19H20F4N6O2S/c1-18(2,31)13(20)7-25-16(30)10-6-24-15(5-12(10)26-8-19(21,22)23)28-14-4-3-11-17(29-14)32-9-27-11/h3-6,9,13,31H,7-8H2,1-2H3,(H,25,30)(H2,24,26,28,29)/t13-/m1/s1
InChIKeyMYEJBIMJPWLLHM-CYBMUJFWSA-N
XLogP3.64
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide (CID 90155233) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3n2)cc1NCC(F)(F)F.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
The InChIKey is MYEJBIMJPWLLHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20F4N6O2S/c1-18(2,31)13(20)7-25-16(30)10-6-24-15(5-12(10)26-8-19(21,22)23)28-14-4-3-11-17(29-14)32-9-27-11/h3-6,9,13,31H,7-8H2,1-2H3,(H,25,30)(H2,24,26,28,29)/t13-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).