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

C19H18F3N5O2S — CID 139360802

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

6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360802) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is 6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 139360802
• Molecular Formula: C19H18F3N5O2S
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.11
• IUPAC Name: 6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: COc1cc(C(F)(F)F)cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
• InChI: InChI=1S/C19H18F3N5O2S/c1-11(30-18-26-23-10-27(18)2)12-5-4-6-14(7-12)24-17(28)15-8-13(19(20,21)22)9-16(25-15)29-3/h4-11H,1-3H3,(H,24,28)/t11-/m0/s1
• InChIKey: GVANWEJQOKJHJE-NSHDSACASA-N
• XLogP: 4.34
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 139360802) is 6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

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

The canonical SMILES for 6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is COc1cc(C(F)(F)F)cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1.

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

The InChIKey is GVANWEJQOKJHJE-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c1-11(30-18-26-23-10-27(18)2)12-5-4-6-14(7-12)24-17(28)15-8-13(19(20,21)22)9-16(25-15)29-3/h4-11H,1-3H3,(H,24,28)/t11-/m0/s1.

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

6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).