3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C25H21F2N5O6S — CID 154465470

About 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 154465470) has the molecular formula C25H21F2N5O6S and a molecular weight of 557.54 g/mol. Its IUPAC name is 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 154465470
• Molecular Formula: C25H21F2N5O6S
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.12
• IUPAC Name: 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: NC(=O)c1cccc(S(=O)(=O)c2ccc(NCC3CC(F)(F)C3)c([N+](=O)[O-])c2)c1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C25H21F2N5O6S/c26-25(27)10-14(11-25)12-30-19-5-4-17(9-20(19)32(34)35)39(36,37)21-3-1-2-18(23(28)33)22(21)38-16-8-15-6-7-29-24(15)31-13-16/h1-9,13-14,30H,10-12H2,(H2,28,33)(H,29,31)
• InChIKey: DEJCWGWGGKABSW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 170.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 154465470) is 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is NC(=O)c1cccc(S(=O)(=O)c2ccc(NCC3CC(F)(F)C3)c([N+](=O)[O-])c2)c1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is DEJCWGWGGKABSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O6S/c26-25(27)10-14(11-25)12-30-19-5-4-17(9-20(19)32(34)35)39(36,37)21-3-1-2-18(23(28)33)22(21)38-16-8-15-6-7-29-24(15)31-13-16/h1-9,13-14,30H,10-12H2,(H2,28,33)(H,29,31).

What are the key properties of 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 557.54 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 154465470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).