(3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C24H16F2N4O2 — CID 68749376

About (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 68749376) has the molecular formula C24H16F2N4O2 and a molecular weight of 430.41 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 68749376
• Molecular Formula: C24H16F2N4O2
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.12
• IUPAC Name: (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: Cc1onc(-c2ccccc2)c1-c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1
• InChI: InChI=1S/C24H16F2N4O2/c1-12-19(22(30-32-12)13-5-3-2-4-6-13)14-9-15-16(11-29-24(15)28-10-14)23(31)20-17(25)7-8-18(27)21(20)26/h2-11H,27H2,1H3,(H,28,29)
• InChIKey: UOVOBCGGVGHZAT-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 97.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 68749376) is (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Cc1onc(-c2ccccc2)c1-c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1.

What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is UOVOBCGGVGHZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O2/c1-12-19(22(30-32-12)13-5-3-2-4-6-13)14-9-15-16(11-29-24(15)28-10-14)23(31)20-17(25)7-8-18(27)21(20)26/h2-11H,27H2,1H3,(H,28,29).

What are the key properties of (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

(3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 430.41 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 68749376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).