1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C24H20F3N5O2 — CID 56928881

About 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 56928881) has the molecular formula C24H20F3N5O2 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• PubChem CID: 56928881
• Molecular Formula: C24H20F3N5O2
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.17
• IUPAC Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• SMILES: [2H]C([2H])(c1c[nH]c2ncccc12)N1CCc2c(NC(=O)Nc3ccccc3OC(F)(F)F)cccc21
• InChI: InChI=1S/C24H20F3N5O2/c25-24(26,27)34-21-9-2-1-6-19(21)31-23(33)30-18-7-3-8-20-17(18)10-12-32(20)14-15-13-29-22-16(15)5-4-11-28-22/h1-9,11,13H,10,12,14H2,(H,28,29)(H2,30,31,33)/i14D2
• InChIKey: JNRGSQDVVCJVLA-FNHLFAINSA-N
• XLogP: 5.67
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 56928881) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea is [2H]C([2H])(c1c[nH]c2ncccc12)N1CCc2c(NC(=O)Nc3ccccc3OC(F)(F)F)cccc21.

What is the InChIKey of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The InChIKey is JNRGSQDVVCJVLA-FNHLFAINSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c25-24(26,27)34-21-9-2-1-6-19(21)31-23(33)30-18-7-3-8-20-17(18)10-12-32(20)14-15-13-29-22-16(15)5-4-11-28-22/h1-9,11,13H,10,12,14H2,(H,28,29)(H2,30,31,33)/i14D2.

What are the key properties of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 469.46 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 56928881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).