N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid

C24H31FN4O4S2 — CID 161364200

About N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid

N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid (PubChem CID 161364200) has the molecular formula C24H31FN4O4S2 and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid.

Molecular Properties

• Compound Name: N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid
• PubChem CID: 161364200
• Molecular Formula: C24H31FN4O4S2
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid
• SMILES: Cc1cc(S(=O)(=O)Cc2cscn2)cnc1NCc1c(F)cccc1CN(C)C(C)(C)C.O=CO
• InChI: InChI=1S/C23H29FN4O2S2.CH2O2/c1-16-9-19(32(29,30)14-18-13-31-15-27-18)10-25-22(16)26-11-20-17(7-6-8-21(20)24)12-28(5)23(2,3)4;2-1-3/h6-10,13,15H,11-12,14H2,1-5H3,(H,25,26);1H,(H,2,3)
• InChIKey: VPPCTFYNVICJOM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid?

The IUPAC name of N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid (CID 161364200) is N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid.

What is the SMILES notation for N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid?

The canonical SMILES for N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid is Cc1cc(S(=O)(=O)Cc2cscn2)cnc1NCc1c(F)cccc1CN(C)C(C)(C)C.O=CO.

What is the InChIKey of N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid?

The InChIKey is VPPCTFYNVICJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S2.CH2O2/c1-16-9-19(32(29,30)14-18-13-31-15-27-18)10-25-22(16)26-11-20-17(7-6-8-21(20)24)12-28(5)23(2,3)4;2-1-3/h6-10,13,15H,11-12,14H2,1-5H3,(H,25,26);1H,(H,2,3).

What are the key properties of N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid?

N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid has a molecular weight of 522.67 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-3-methyl-5-(1,3-thiazol-4-ylmethylsulfonyl)pyridin-2-amine;formic acid is sourced from PubChem (CID 161364200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).