N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide

C28H26N6O — CID 166921705

About N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide

N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide (PubChem CID 166921705) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
• PubChem CID: 166921705
• Molecular Formula: C28H26N6O
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.22
• IUPAC Name: N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cnc(C2=CNC3NC=CC3=C2)c1
• InChI: InChI=1S/C28H26N6O/c1-18-7-8-23(33-27(35)20-5-4-6-22(12-20)28(2,3)16-29)13-25(18)34-15-24(32-17-34)21-11-19-9-10-30-26(19)31-14-21/h4-15,17,26,30-31H,1-3H3,(H,33,35)
• InChIKey: NCZVOUPBZYGZCQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 94.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide?

The IUPAC name of N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide (CID 166921705) is N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide.

What is the SMILES notation for N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide?

The canonical SMILES for N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cnc(C2=CNC3NC=CC3=C2)c1.

What is the InChIKey of N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide?

The InChIKey is NCZVOUPBZYGZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-18-7-8-23(33-27(35)20-5-4-6-22(12-20)28(2,3)16-29)13-25(18)34-15-24(32-17-34)21-11-19-9-10-30-26(19)31-14-21/h4-15,17,26,30-31H,1-3H3,(H,33,35).

What are the key properties of N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide?

N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide has a molecular weight of 462.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)imidazol-1-yl]-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide is sourced from PubChem (CID 166921705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).