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

C19H20F4N6O3 — CID 90155014

IUPAC6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3nonc3c2)cc1NCC(F)(F)F
InChIInChI=1S/C19H20F4N6O3/c1-18(2,31)15(20)8-25-17(30)11-7-24-16(6-13(11)26-9-19(21,22)23)27-10-3-4-12-14(5-10)29-32-28-12/h3-7,15,31H,8-9H2,1-2H3,(H,25,30)(H2,24,26,27)/t15-/m1/s1
InChIKeyOGGOGHBJABQXPD-OAHLLOKOSA-N
MW456.40 g/mol
LogP3.17
Rot. Bonds8

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

6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide (PubChem CID 90155014) has the molecular formula C19H20F4N6O3 and a molecular weight of 456.40 g/mol. Its IUPAC name is 6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide
PubChem CID90155014
Molecular FormulaC19H20F4N6O3
Molecular Weight456.40 g/mol
Exact Mass456.15
IUPAC Name6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3nonc3c2)cc1NCC(F)(F)F
InChIInChI=1S/C19H20F4N6O3/c1-18(2,31)15(20)8-25-17(30)11-7-24-16(6-13(11)26-9-19(21,22)23)27-10-3-4-12-14(5-10)29-32-28-12/h3-7,15,31H,8-9H2,1-2H3,(H,25,30)(H2,24,26,27)/t15-/m1/s1
InChIKeyOGGOGHBJABQXPD-OAHLLOKOSA-N
XLogP3.17
TPSA125.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide (CID 90155014) is 6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3nonc3c2)cc1NCC(F)(F)F.
What is the InChIKey of 6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
The InChIKey is OGGOGHBJABQXPD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20F4N6O3/c1-18(2,31)15(20)8-25-17(30)11-7-24-16(6-13(11)26-9-19(21,22)23)27-10-3-4-12-14(5-10)29-32-28-12/h3-7,15,31H,8-9H2,1-2H3,(H,25,30)(H2,24,26,27)/t15-/m1/s1.
What are the key properties of 6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide has a molecular weight of 456.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,1,3-benzoxadiazol-5-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).