N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

C22H25F4N7O5 — CID 154642178

About N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642178) has the molecular formula C22H25F4N7O5 and a molecular weight of 543.48 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• PubChem CID: 154642178
• Molecular Formula: C22H25F4N7O5
• Molecular Weight: 543.48 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• SMILES: CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(N(C)C)ccnc3OC)cc2F)c1=O
• InChI: InChI=1S/C22H25F4N7O5/c1-6-32-15(10-34)30-33(21(32)36)17-13(23)9-12(19(29-17)38-11(2)22(24,25)26)18(35)28-16-14(31(3)4)7-8-27-20(16)37-5/h7-9,11,34H,6,10H2,1-5H3,(H,28,35)/t11-/m0/s1
• InChIKey: LNPSMCXLBMVTGF-NSHDSACASA-N
• XLogP: 2.13
• TPSA: 136.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The IUPAC name of N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642178) is N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(N(C)C)ccnc3OC)cc2F)c1=O.

What is the InChIKey of N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The InChIKey is LNPSMCXLBMVTGF-NSHDSACASA-N. The full InChI is InChI=1S/C22H25F4N7O5/c1-6-32-15(10-34)30-33(21(32)36)17-13(23)9-12(19(29-17)38-11(2)22(24,25)26)18(35)28-16-14(31(3)4)7-8-27-20(16)37-5/h7-9,11,34H,6,10H2,1-5H3,(H,28,35)/t11-/m0/s1.

What are the key properties of N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 543.48 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).