N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C42H43N7O8S — CID 161396497

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 161396497) has the molecular formula C42H43N7O8S and a molecular weight of 805.91 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 161396497
• Molecular Formula: C42H43N7O8S
• Molecular Weight: 805.91 g/mol
• Exact Mass: 805.29
• IUPAC Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCN(C(=O)C3CCCN3c3ccccc3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C42H43N7O8S/c50-41(46-58(54,55)34-9-11-36(38(25-34)49(52)53)44-26-28-15-21-56-22-16-28)35-10-8-30(24-39(35)57-33-23-31-12-17-43-40(31)45-27-33)29-13-19-47(20-14-29)42(51)37-7-4-18-48(37)32-5-2-1-3-6-32/h1-3,5-6,8-13,17,23-25,27-28,37,44H,4,7,14-16,18-22,26H2,(H,43,45)(H,46,50)
• InChIKey: VTRAENTYBCMXER-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 189.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.91
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 161396497) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCN(C(=O)C3CCCN3c3ccccc3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is VTRAENTYBCMXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N7O8S/c50-41(46-58(54,55)34-9-11-36(38(25-34)49(52)53)44-26-28-15-21-56-22-16-28)35-10-8-30(24-39(35)57-33-23-31-12-17-43-40(31)45-27-33)29-13-19-47(20-14-29)42(51)37-7-4-18-48(37)32-5-2-1-3-6-32/h1-3,5-6,8-13,17,23-25,27-28,37,44H,4,7,14-16,18-22,26H2,(H,43,45)(H,46,50).

What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 805.91 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 161396497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).