2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride

C23H33Cl2F2N3O2 — CID 66639346

About 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride

2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride (PubChem CID 66639346) has the molecular formula C23H33Cl2F2N3O2 and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride
• PubChem CID: 66639346
• Molecular Formula: C23H33Cl2F2N3O2
• Molecular Weight: 492.44 g/mol
• Exact Mass: 491.19
• IUPAC Name: 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride
• SMILES: Cc1nc(C[C@H](O)[C@H](N)Cc2cc(F)ccc2F)c(C(=O)NC(C)(C)C)c(C)c1C.Cl.Cl
• InChI: InChI=1S/C23H31F2N3O2.2ClH/c1-12-13(2)21(22(30)28-23(4,5)6)19(27-14(12)3)11-20(29)18(26)10-15-9-16(24)7-8-17(15)25;;/h7-9,18,20,29H,10-11,26H2,1-6H3,(H,28,30);2*1H/t18-,20+;;/m1../s1
• InChIKey: KUDPPZTXNJKFMS-MTCGPQPOSA-N
• XLogP: 4.13
• TPSA: 88.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.44
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride?

The IUPAC name of 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride (CID 66639346) is 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride.

What is the SMILES notation for 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride?

The canonical SMILES for 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride is Cc1nc(C[C@H](O)[C@H](N)Cc2cc(F)ccc2F)c(C(=O)NC(C)(C)C)c(C)c1C.Cl.Cl.

What is the InChIKey of 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride?

The InChIKey is KUDPPZTXNJKFMS-MTCGPQPOSA-N. The full InChI is InChI=1S/C23H31F2N3O2.2ClH/c1-12-13(2)21(22(30)28-23(4,5)6)19(27-14(12)3)11-20(29)18(26)10-15-9-16(24)7-8-17(15)25;;/h7-9,18,20,29H,10-11,26H2,1-6H3,(H,28,30);2*1H/t18-,20+;;/m1../s1.

What are the key properties of 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride?

2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride has a molecular weight of 492.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 66639346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).