N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C29H23F3N4O — CID 146622044

About N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146622044) has the molecular formula C29H23F3N4O and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146622044
• Molecular Formula: C29H23F3N4O
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(-c2cc(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3[nH]ccc23)cc1
• InChI: InChI=1S/C29H23F3N4O/c1-17-6-9-19(10-7-17)24-16-26(36-27-23(24)12-13-33-27)35-25-15-22(11-8-18(25)2)34-28(37)20-4-3-5-21(14-20)29(30,31)32/h3-16H,1-2H3,(H,34,37)(H2,33,35,36)
• InChIKey: MKDJFKVIMQXOJE-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 146622044) is N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(-c2cc(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3[nH]ccc23)cc1.

What is the InChIKey of N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is MKDJFKVIMQXOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O/c1-17-6-9-19(10-7-17)24-16-26(36-27-23(24)12-13-33-27)35-25-15-22(11-8-18(25)2)34-28(37)20-4-3-5-21(14-20)29(30,31)32/h3-16H,1-2H3,(H,34,37)(H2,33,35,36).

What are the key properties of N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.52 g/mol, XLogP of 7.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146622044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).