N-[4-fluoro-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

C29H27F4N7O2 — CID 58366572

About N-[4-fluoro-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-[4-fluoro-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 58366572) has the molecular formula C29H27F4N7O2 and a molecular weight of 581.57 g/mol. Its IUPAC name is N-[4-fluoro-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-[4-fluoro-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: 58366572
• Molecular Formula: C29H27F4N7O2
• Molecular Weight: 581.57 g/mol
• Exact Mass: 581.22
• IUPAC Name: N-[4-fluoro-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(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)cc(C(F)(F)F)c1F
• InChI: InChI=1S/C29H27F4N7O2/c1-17-4-5-19(12-25(17)40-16-24(37-38-40)20-10-18-6-7-34-27(18)35-14-20)28(41)36-22-11-21(15-39(2)8-9-42-3)26(30)23(13-22)29(31,32)33/h4-7,10-14,16H,8-9,15H2,1-3H3,(H,34,35)(H,36,41)
• InChIKey: JVDPYGHNGOXAHE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-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-[4-fluoro-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 58366572) is N-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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(NC(=O)c2ccc(C)c(-n3cc(-c4cnc5[nH]ccc5c4)nn3)c2)cc(C(F)(F)F)c1F.

What is the InChIKey of N-[4-fluoro-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 JVDPYGHNGOXAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O2/c1-17-4-5-19(12-25(17)40-16-24(37-38-40)20-10-18-6-7-34-27(18)35-14-20)28(41)36-22-11-21(15-39(2)8-9-42-3)26(30)23(13-22)29(31,32)33/h4-7,10-14,16H,8-9,15H2,1-3H3,(H,34,35)(H,36,41).

What are the key properties of N-[4-fluoro-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-[4-fluoro-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 581.57 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-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 58366572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).