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

C21H26F2N6O2S — CID 90155337

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)(F)CNc1cc(Nc2ccc3ncsc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C21H26F2N6O2S/c1-20(2,23)10-26-14-7-17(28-16-6-5-13-19(29-16)32-11-27-13)24-8-12(14)18(30)25-9-15(22)21(3,4)31/h5-8,11,15,31H,9-10H2,1-4H3,(H,25,30)(H2,24,26,28,29)/t15-/m1/s1
InChIKeyDGESAHMCWXQEFU-OAHLLOKOSA-N
MW464.54 g/mol
LogP3.83
Rot. Bonds9

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

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide (PubChem CID 90155337) has the molecular formula C21H26F2N6O2S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide
PubChem CID90155337
Molecular FormulaC21H26F2N6O2S
Molecular Weight464.54 g/mol
Exact Mass464.18
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide
SMILESCC(C)(F)CNc1cc(Nc2ccc3ncsc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C21H26F2N6O2S/c1-20(2,23)10-26-14-7-17(28-16-6-5-13-19(29-16)32-11-27-13)24-8-12(14)18(30)25-9-15(22)21(3,4)31/h5-8,11,15,31H,9-10H2,1-4H3,(H,25,30)(H2,24,26,28,29)/t15-/m1/s1
InChIKeyDGESAHMCWXQEFU-OAHLLOKOSA-N
XLogP3.83
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.83
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]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide (CID 90155337) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide is CC(C)(F)CNc1cc(Nc2ccc3ncsc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
The InChIKey is DGESAHMCWXQEFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26F2N6O2S/c1-20(2,23)10-26-14-7-17(28-16-6-5-13-19(29-16)32-11-27-13)24-8-12(14)18(30)25-9-15(22)21(3,4)31/h5-8,11,15,31H,9-10H2,1-4H3,(H,25,30)(H2,24,26,28,29)/t15-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 3.83, 9 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]-4-[(2-fluoro-2-methylpropyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-5-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).