6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide

C26H24ClFN8O2 — CID 90154935

IUPAC6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2Cl)cc1Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H24ClFN8O2/c1-26(2,38)22(28)15-32-25(37)19-14-30-23(35-24-20(27)10-16(12-29)13-31-24)11-21(19)34-17-4-6-18(7-5-17)36-9-3-8-33-36/h3-11,13-14,22,38H,15H2,1-2H3,(H,32,37)(H2,30,31,34,35)/t22-/m1/s1
InChIKeyWSFPZKAFZDXYEZ-JOCHJYFZSA-N
MW534.98 g/mol
LogP4.51
Rot. Bonds9

About 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide

6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide (PubChem CID 90154935) has the molecular formula C26H24ClFN8O2 and a molecular weight of 534.98 g/mol. Its IUPAC name is 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide
PubChem CID90154935
Molecular FormulaC26H24ClFN8O2
Molecular Weight534.98 g/mol
Exact Mass534.17
IUPAC Name6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2Cl)cc1Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H24ClFN8O2/c1-26(2,38)22(28)15-32-25(37)19-14-30-23(35-24-20(27)10-16(12-29)13-31-24)11-21(19)34-17-4-6-18(7-5-17)36-9-3-8-33-36/h3-11,13-14,22,38H,15H2,1-2H3,(H,32,37)(H2,30,31,34,35)/t22-/m1/s1
InChIKeyWSFPZKAFZDXYEZ-JOCHJYFZSA-N
XLogP4.51
TPSA140.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.98
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide?
The IUPAC name of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide (CID 90154935) is 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)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-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2Cl)cc1Nc1ccc(-n2cccn2)cc1.
What is the InChIKey of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide?
The InChIKey is WSFPZKAFZDXYEZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24ClFN8O2/c1-26(2,38)22(28)15-32-25(37)19-14-30-23(35-24-20(27)10-16(12-29)13-31-24)11-21(19)34-17-4-6-18(7-5-17)36-9-3-8-33-36/h3-11,13-14,22,38H,15H2,1-2H3,(H,32,37)(H2,30,31,34,35)/t22-/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-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide?
6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide has a molecular weight of 534.98 g/mol, XLogP of 4.51, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 90154935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).