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

C23H23F2N7O4S — CID 90154928

IUPAC6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-sulfamoylanilino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C23H23F2N7O4S/c1-23(2,34)19(25)12-30-22(33)16-11-28-20(32-21-17(24)6-13(9-26)10-29-21)8-18(16)31-14-4-3-5-15(7-14)37(27,35)36/h3-8,10-11,19,34H,12H2,1-2H3,(H,30,33)(H2,27,35,36)(H2,28,29,31,32)/t19-/m1/s1
InChIKeyTUELVNPKWOMKRR-LJQANCHMSA-N
MW531.55 g/mol
LogP2.46
Rot. Bonds9

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

6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-sulfamoylanilino)pyridine-3-carboxamide (PubChem CID 90154928) has the molecular formula C23H23F2N7O4S and a molecular weight of 531.55 g/mol. Its IUPAC name is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-sulfamoylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-sulfamoylanilino)pyridine-3-carboxamide
PubChem CID90154928
Molecular FormulaC23H23F2N7O4S
Molecular Weight531.55 g/mol
Exact Mass531.15
IUPAC Name6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-sulfamoylanilino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C23H23F2N7O4S/c1-23(2,34)19(25)12-30-22(33)16-11-28-20(32-21-17(24)6-13(9-26)10-29-21)8-18(16)31-14-4-3-5-15(7-14)37(27,35)36/h3-8,10-11,19,34H,12H2,1-2H3,(H,30,33)(H2,27,35,36)(H2,28,29,31,32)/t19-/m1/s1
InChIKeyTUELVNPKWOMKRR-LJQANCHMSA-N
XLogP2.46
TPSA183.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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-sulfamoylanilino)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-sulfamoylanilino)pyridine-3-carboxamide (CID 90154928) is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-sulfamoylanilino)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-sulfamoylanilino)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-sulfamoylanilino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-sulfamoylanilino)pyridine-3-carboxamide?
The InChIKey is TUELVNPKWOMKRR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23F2N7O4S/c1-23(2,34)19(25)12-30-22(33)16-11-28-20(32-21-17(24)6-13(9-26)10-29-21)8-18(16)31-14-4-3-5-15(7-14)37(27,35)36/h3-8,10-11,19,34H,12H2,1-2H3,(H,30,33)(H2,27,35,36)(H2,28,29,31,32)/t19-/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-sulfamoylanilino)pyridine-3-carboxamide?
6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(3-sulfamoylanilino)pyridine-3-carboxamide has a molecular weight of 531.55 g/mol, XLogP of 2.46, 9 rotatable bonds, 5 hydrogen bond donors, and 9 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-sulfamoylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 90154928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).