6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C20H25FN6O2S — CID 123562858

About 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 123562858) has the molecular formula C20H25FN6O2S and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 123562858
• Molecular Formula: C20H25FN6O2S
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.17
• IUPAC Name: 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(Nc2ccc3nsnc3c2)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C20H25FN6O2S/c1-11(2)24-15-8-18(25-12-5-6-14-16(7-12)27-30-26-14)22-9-13(15)19(28)23-10-17(21)20(3,4)29/h5-9,11,17,29H,10H2,1-4H3,(H,23,28)(H2,22,24,25)
• InChIKey: NZVRNIFANGYCTN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 112.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 123562858) is 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccc3nsnc3c2)ncc1C(=O)NCC(F)C(C)(C)O.

What is the InChIKey of 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is NZVRNIFANGYCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2S/c1-11(2)24-15-8-18(25-12-5-6-14-16(7-12)27-30-26-14)22-9-13(15)19(28)23-10-17(21)20(3,4)29/h5-9,11,17,29H,10H2,1-4H3,(H,23,28)(H2,22,24,25).

What are the key properties of 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,1,3-benzothiadiazol-5-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123562858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).