6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide

C19H19ClF4N6O2 — CID 75202520

IUPAC6-[(3-chloro-5-cyano-2-pyridinyl)amino]-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(Nc2ncc(C#N)cc2Cl)cc1NCC(F)(F)F
InChIInChI=1S/C19H19ClF4N6O2/c1-18(2,32)14(21)8-28-17(31)11-7-26-15(4-13(11)29-9-19(22,23)24)30-16-12(20)3-10(5-25)6-27-16/h3-4,6-7,14,32H,8-9H2,1-2H3,(H,28,31)(H2,26,27,29,30)/t14-/m1/s1
InChIKeyUMJQSMXPLMOHKK-CQSZACIVSA-N
MW474.85 g/mol
LogP3.56
Rot. Bonds8

About 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide

6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide (PubChem CID 75202520) has the molecular formula C19H19ClF4N6O2 and a molecular weight of 474.85 g/mol. Its IUPAC name is 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide
PubChem CID75202520
Molecular FormulaC19H19ClF4N6O2
Molecular Weight474.85 g/mol
Exact Mass474.12
IUPAC Name6-[(3-chloro-5-cyano-2-pyridinyl)amino]-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(Nc2ncc(C#N)cc2Cl)cc1NCC(F)(F)F
InChIInChI=1S/C19H19ClF4N6O2/c1-18(2,32)14(21)8-28-17(31)11-7-26-15(4-13(11)29-9-19(22,23)24)30-16-12(20)3-10(5-25)6-27-16/h3-4,6-7,14,32H,8-9H2,1-2H3,(H,28,31)(H2,26,27,29,30)/t14-/m1/s1
InChIKeyUMJQSMXPLMOHKK-CQSZACIVSA-N
XLogP3.56
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide (CID 75202520) is 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-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(Nc2ncc(C#N)cc2Cl)cc1NCC(F)(F)F.
What is the InChIKey of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
The InChIKey is UMJQSMXPLMOHKK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19ClF4N6O2/c1-18(2,32)14(21)8-28-17(31)11-7-26-15(4-13(11)29-9-19(22,23)24)30-16-12(20)3-10(5-25)6-27-16/h3-4,6-7,14,32H,8-9H2,1-2H3,(H,28,31)(H2,26,27,29,30)/t14-/m1/s1.
What are the key properties of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide?
6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide has a molecular weight of 474.85 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 75202520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).