4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C17H14BrF3N6OS — CID 139360872

About 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide

4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360872) has the molecular formula C17H14BrF3N6OS and a molecular weight of 487.31 g/mol. Its IUPAC name is 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 139360872
• Molecular Formula: C17H14BrF3N6OS
• Molecular Weight: 487.31 g/mol
• Exact Mass: 486.01
• IUPAC Name: 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(Br)cc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C17H14BrF3N6OS/c1-9(29-16-26-23-8-27(16)2)10-3-4-22-14(5-10)25-15(28)12-6-11(18)7-13(24-12)17(19,20)21/h3-9H,1-2H3,(H,22,25,28)/t9-/m0/s1
• InChIKey: RAAPUTGPGCFTCK-VIFPVBQESA-N
• XLogP: 4.49
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.31
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 139360872) is 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(Br)cc(C(F)(F)F)n2)c1.

What is the InChIKey of 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is RAAPUTGPGCFTCK-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14BrF3N6OS/c1-9(29-16-26-23-8-27(16)2)10-3-4-22-14(5-10)25-15(28)12-6-11(18)7-13(24-12)17(19,20)21/h3-9H,1-2H3,(H,22,25,28)/t9-/m0/s1.

What are the key properties of 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 487.31 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).