N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

C27H23F4N7O — CID 25170189

About N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 25170189) has the molecular formula C27H23F4N7O and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
• PubChem CID: 25170189
• Molecular Formula: C27H23F4N7O
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1
• InChI: InChI=1S/C27H23F4N7O/c1-15-4-5-17(26(39)34-20-9-19(13-37(2)3)24(28)21(11-20)27(29,30)31)10-23(15)38-14-22(35-36-38)18-8-16-6-7-32-25(16)33-12-18/h4-12,14H,13H2,1-3H3,(H,32,33)(H,34,39)
• InChIKey: LCRZXHVUJSXVCK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?

The IUPAC name of N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 25170189) is N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?

The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(CN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.

What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?

The InChIKey is LCRZXHVUJSXVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N7O/c1-15-4-5-17(26(39)34-20-9-19(13-37(2)3)24(28)21(11-20)27(29,30)31)10-23(15)38-14-22(35-36-38)18-8-16-6-7-32-25(16)33-12-18/h4-12,14H,13H2,1-3H3,(H,32,33)(H,34,39).

What are the key properties of N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?

N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 537.52 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(dimethylamino)methyl]-4-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 25170189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).