6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide

C24H23N5O7S — CID 67194065

About 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide

6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 67194065) has the molecular formula C24H23N5O7S and a molecular weight of 525.54 g/mol. Its IUPAC name is 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 67194065
• Molecular Formula: C24H23N5O7S
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.13
• IUPAC Name: 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• SMILES: NC(=O)C1C=CC=CC1(Oc1cnc2[nH]ccc2c1)S(=O)(=O)c1ccc(N[C@@H]2CCOC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H23N5O7S/c25-22(30)19-3-1-2-8-24(19,36-17-11-15-6-9-26-23(15)27-13-17)37(33,34)18-4-5-20(21(12-18)29(31)32)28-16-7-10-35-14-16/h1-6,8-9,11-13,16,19,28H,7,10,14H2,(H2,25,30)(H,26,27)/t16-,19?,24?/m1/s1
• InChIKey: ZBKYOXDWBCHUQE-GIRCCAPASA-N
• XLogP: 2.45
• TPSA: 179.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (CID 67194065) is 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC=CC1(Oc1cnc2[nH]ccc2c1)S(=O)(=O)c1ccc(N[C@@H]2CCOC2)c([N+](=O)[O-])c1.

What is the InChIKey of 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The InChIKey is ZBKYOXDWBCHUQE-GIRCCAPASA-N. The full InChI is InChI=1S/C24H23N5O7S/c25-22(30)19-3-1-2-8-24(19,36-17-11-15-6-9-26-23(15)27-13-17)37(33,34)18-4-5-20(21(12-18)29(31)32)28-16-7-10-35-14-16/h1-6,8-9,11-13,16,19,28H,7,10,14H2,(H2,25,30)(H,26,27)/t16-,19?,24?/m1/s1.

What are the key properties of 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-nitro-4-[[(3R)-oxolan-3-yl]amino]phenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67194065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).