5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide

C25H30FN7O2S — CID 141479553

About 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide

5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 141479553) has the molecular formula C25H30FN7O2S and a molecular weight of 511.63 g/mol. Its IUPAC name is 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide
• PubChem CID: 141479553
• Molecular Formula: C25H30FN7O2S
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.22
• IUPAC Name: 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(-c2cnc(Nc3ccc4nsnc4c3)cc2NC(C)C)cc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C25H30FN7O2S/c1-13(2)29-20-10-23(31-15-6-7-18-21(8-15)33-36-32-18)27-11-17(20)19-9-16(14(3)30-19)24(34)28-12-22(26)25(4,5)35/h6-11,13,22,30,35H,12H2,1-5H3,(H,28,34)(H2,27,29,31)
• InChIKey: RVAMFYYUGJKXDM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 127.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide (CID 141479553) is 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(-c2cnc(Nc3ccc4nsnc4c3)cc2NC(C)C)cc1C(=O)NCC(F)C(C)(C)O.

What is the InChIKey of 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide?

The InChIKey is RVAMFYYUGJKXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2S/c1-13(2)29-20-10-23(31-15-6-7-18-21(8-15)33-36-32-18)27-11-17(20)19-9-16(14(3)30-19)24(34)28-12-22(26)25(4,5)35/h6-11,13,22,30,35H,12H2,1-5H3,(H,28,34)(H2,27,29,31).

What are the key properties of 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide?

5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 4.79, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2,1,3-benzothiadiazol-5-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 141479553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).