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

C24H18F3N5O2 — CID 56929636

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 56929636) has the molecular formula C24H18F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea
• PubChem CID: 56929636
• Molecular Formula: C24H18F3N5O2
• Molecular Weight: 467.45 g/mol
• Exact Mass: 467.15
• IUPAC Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea
• SMILES: [2H]C([2H])(c1ccnc2[nH]ccc12)n1ccc2c(NC(=O)Nc3cccc(OC(F)(F)F)c3)cccc21
• InChI: InChI=1S/C24H18F3N5O2/c25-24(26,27)34-17-4-1-3-16(13-17)30-23(33)31-20-5-2-6-21-19(20)9-12-32(21)14-15-7-10-28-22-18(15)8-11-29-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)/i14D2
• InChIKey: MAIZKQKJEFSXLY-FNHLFAINSA-N
• XLogP: 6.11
• TPSA: 83.97 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	467.45
LogP ≤ 5	6.11
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-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 56929636) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

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

The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea is [2H]C([2H])(c1ccnc2[nH]ccc12)n1ccc2c(NC(=O)Nc3cccc(OC(F)(F)F)c3)cccc21.

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

The InChIKey is MAIZKQKJEFSXLY-FNHLFAINSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c25-24(26,27)34-17-4-1-3-16(13-17)30-23(33)31-20-5-2-6-21-19(20)9-12-32(21)14-15-7-10-28-22-18(15)8-11-29-22/h1-13H,14H2,(H,28,29)(H2,30,31,33)/i14D2.

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 467.45 g/mol, XLogP of 6.11, 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-4-yl)methyl]indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 56929636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).