4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C32H31FN6O9S — CID 155668993

About 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 155668993) has the molecular formula C32H31FN6O9S and a molecular weight of 694.70 g/mol. Its IUPAC name is 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 155668993
• Molecular Formula: C32H31FN6O9S
• Molecular Weight: 694.70 g/mol
• Exact Mass: 694.19
• IUPAC Name: 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2(F)CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCN(C(=O)O)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C32H31FN6O9S/c33-32(8-13-47-14-9-32)19-36-26-4-2-24(17-27(26)39(43)44)49(45,46)37-30(40)25-3-1-21(20-6-11-38(12-7-20)31(41)42)16-28(25)48-23-15-22-5-10-34-29(22)35-18-23/h1-6,10,15-18,36H,7-9,11-14,19H2,(H,34,35)(H,37,40)(H,41,42)
• InChIKey: XKXCZLDGEWHZQS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 206.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 155668993) is 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(NS(=O)(=O)c1ccc(NCC2(F)CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCN(C(=O)O)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is XKXCZLDGEWHZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O9S/c33-32(8-13-47-14-9-32)19-36-26-4-2-24(17-27(26)39(43)44)49(45,46)37-30(40)25-3-1-21(20-6-11-38(12-7-20)31(41)42)16-28(25)48-23-15-22-5-10-34-29(22)35-18-23/h1-6,10,15-18,36H,7-9,11-14,19H2,(H,34,35)(H,37,40)(H,41,42).

What are the key properties of 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 694.70 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 155668993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).