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

C30H30F3N7O3 — CID 58366946

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

N-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 58366946) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is N-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
• PubChem CID: 58366946
• Molecular Formula: C30H30F3N7O3
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.24
• IUPAC Name: N-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
• SMILES: COCCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)c1OC
• InChI: InChI=1S/C30H30F3N7O3/c1-18-5-6-20(13-26(18)40-17-25(37-38-40)21-11-19-7-8-34-28(19)35-15-21)29(41)36-24-14-23(30(31,32)33)12-22(27(24)43-4)16-39(2)9-10-42-3/h5-8,11-15,17H,9-10,16H2,1-4H3,(H,34,35)(H,36,41)
• InChIKey: MRQFUCKEYADYHX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 58366946) is N-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-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-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?

The canonical SMILES for N-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is COCCN(C)Cc1cc(C(F)(F)F)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)c1OC.

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

The InChIKey is MRQFUCKEYADYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3/c1-18-5-6-20(13-26(18)40-17-25(37-38-40)21-11-19-7-8-34-28(19)35-15-21)29(41)36-24-14-23(30(31,32)33)12-22(27(24)43-4)16-39(2)9-10-42-3/h5-8,11-15,17H,9-10,16H2,1-4H3,(H,34,35)(H,36,41).

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

N-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 593.61 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-3-[[2-methoxyethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).