4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile

C30H26F3N7O2 — CID 67311821

About 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 67311821) has the molecular formula C30H26F3N7O2 and a molecular weight of 573.58 g/mol. Its IUPAC name is 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 67311821
• Molecular Formula: C30H26F3N7O2
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.21
• IUPAC Name: 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
• SMILES: COc1ccc(CN2CCN(c3ccn(-c4cc(C)nc5c4CCN5c4ccc(C#N)cc4C(F)(F)F)n3)C2=O)cc1
• InChI: InChI=1S/C30H26F3N7O2/c1-19-15-26(23-9-11-38(28(23)35-19)25-8-5-21(17-34)16-24(25)30(31,32)33)40-12-10-27(36-40)39-14-13-37(29(39)41)18-20-3-6-22(42-2)7-4-20/h3-8,10,12,15-16H,9,11,13-14,18H2,1-2H3
• InChIKey: BKYBBMHANCPHJE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 90.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 67311821) is 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is COc1ccc(CN2CCN(c3ccn(-c4cc(C)nc5c4CCN5c4ccc(C#N)cc4C(F)(F)F)n3)C2=O)cc1.

What is the InChIKey of 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?

The InChIKey is BKYBBMHANCPHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O2/c1-19-15-26(23-9-11-38(28(23)35-19)25-8-5-21(17-34)16-24(25)30(31,32)33)40-12-10-27(36-40)39-14-13-37(29(39)41)18-20-3-6-22(42-2)7-4-20/h3-8,10,12,15-16H,9,11,13-14,18H2,1-2H3.

What are the key properties of 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?

4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 573.58 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67311821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).