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

C24H24F2N6O3 — CID 90154911

IUPAC6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1Nc1cccc(CO)c1
InChIInChI=1S/C24H24F2N6O3/c1-24(2,35)20(26)12-30-23(34)17-11-28-21(32-22-18(25)7-15(9-27)10-29-22)8-19(17)31-16-5-3-4-14(6-16)13-33/h3-8,10-11,20,33,35H,12-13H2,1-2H3,(H,30,34)(H2,28,29,31,32)/t20-/m1/s1
InChIKeyMEBHJWYAIYEKQG-HXUWFJFHSA-N
MW482.49 g/mol
LogP3.31
Rot. Bonds9

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

6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide (PubChem CID 90154911) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide
PubChem CID90154911
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1Nc1cccc(CO)c1
InChIInChI=1S/C24H24F2N6O3/c1-24(2,35)20(26)12-30-23(34)17-11-28-21(32-22-18(25)7-15(9-27)10-29-22)8-19(17)31-16-5-3-4-14(6-16)13-33/h3-8,10-11,20,33,35H,12-13H2,1-2H3,(H,30,34)(H2,28,29,31,32)/t20-/m1/s1
InChIKeyMEBHJWYAIYEKQG-HXUWFJFHSA-N
XLogP3.31
TPSA143.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide (CID 90154911) is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1Nc1cccc(CO)c1.
What is the InChIKey of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
The InChIKey is MEBHJWYAIYEKQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-24(2,35)20(26)12-30-23(34)17-11-28-21(32-22-18(25)7-15(9-27)10-29-22)8-19(17)31-16-5-3-4-14(6-16)13-33/h3-8,10-11,20,33,35H,12-13H2,1-2H3,(H,30,34)(H2,28,29,31,32)/t20-/m1/s1.
What are the key properties of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide?
6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 3.31, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[3-(hydroxymethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 90154911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).