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

C29H29F3N8O — CID 58366482

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

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 58366482) has the molecular formula C29H29F3N8O and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
• PubChem CID: 58366482
• Molecular Formula: C29H29F3N8O
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.24
• IUPAC Name: N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1
• InChI: InChI=1S/C29H29F3N8O/c1-18-5-6-20(12-26(18)40-17-25(36-37-40)21-11-19-7-8-33-27(19)34-16-21)28(41)35-23-13-22(29(30,31)32)14-24(15-23)39(4)10-9-38(2)3/h5-8,11-17H,9-10H2,1-4H3,(H,33,34)(H,35,41)
• InChIKey: IKEJHRDJWLASLB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 58366482) is N-[3-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.

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

The InChIKey is IKEJHRDJWLASLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O/c1-18-5-6-20(12-26(18)40-17-25(36-37-40)21-11-19-7-8-33-27(19)34-16-21)28(41)35-23-13-22(29(30,31)32)14-24(15-23)39(4)10-9-38(2)3/h5-8,11-17H,9-10H2,1-4H3,(H,33,34)(H,35,41).

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

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 562.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).