4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C24H21ClFN7O2S — CID 123928335

About 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 123928335) has the molecular formula C24H21ClFN7O2S and a molecular weight of 526.00 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 123928335
• Molecular Formula: C24H21ClFN7O2S
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.11
• IUPAC Name: 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2Cl)cc1Nc1ccc2ncsc2c1
• InChI: InChI=1S/C24H21ClFN7O2S/c1-24(2,35)20(26)11-30-23(34)15-10-28-21(33-22-16(25)5-13(8-27)9-29-22)7-18(15)32-14-3-4-17-19(6-14)36-12-31-17/h3-7,9-10,12,20,35H,11H2,1-2H3,(H,30,34)(H2,28,29,32,33)
• InChIKey: XJHXTVJPIIROMA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 135.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The IUPAC name of 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 123928335) is 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The canonical SMILES for 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2Cl)cc1Nc1ccc2ncsc2c1.

What is the InChIKey of 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The InChIKey is XJHXTVJPIIROMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O2S/c1-24(2,35)20(26)11-30-23(34)15-10-28-21(33-22-16(25)5-13(8-27)9-29-22)7-18(15)32-14-3-4-17-19(6-14)36-12-31-17/h3-7,9-10,12,20,35H,11H2,1-2H3,(H,30,34)(H2,28,29,32,33).

What are the key properties of 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 123928335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).