6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide

C25H27F6N7O2 — CID 164936087

About 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide

6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide (PubChem CID 164936087) has the molecular formula C25H27F6N7O2 and a molecular weight of 571.53 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide
• PubChem CID: 164936087
• Molecular Formula: C25H27F6N7O2
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.21
• IUPAC Name: 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide
• SMILES: Cc1nc([C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(C(=O)N(C)CCN(C)C)cn2)n1
• InChI: InChI=1S/C25H27F6N7O2/c1-14(33-22(39)17-10-18(24(26,27)28)12-19(11-17)25(29,30)31)21-34-15(2)35-38(21)20-7-6-16(13-32-20)23(40)37(5)9-8-36(3)4/h6-7,10-14H,8-9H2,1-5H3,(H,33,39)/t14-/m0/s1
• InChIKey: VJOCXRBYURDEGD-AWEZNQCLSA-N
• XLogP: 4.13
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide?

The IUPAC name of 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide (CID 164936087) is 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide?

The canonical SMILES for 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide is Cc1nc([C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(C(=O)N(C)CCN(C)C)cn2)n1.

What is the InChIKey of 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide?

The InChIKey is VJOCXRBYURDEGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27F6N7O2/c1-14(33-22(39)17-10-18(24(26,27)28)12-19(11-17)25(29,30)31)21-34-15(2)35-38(21)20-7-6-16(13-32-20)23(40)37(5)9-8-36(3)4/h6-7,10-14H,8-9H2,1-5H3,(H,33,39)/t14-/m0/s1.

What are the key properties of 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide?

6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide has a molecular weight of 571.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 164936087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).