4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H50N6O7S — CID 160854596

About 4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 160854596) has the molecular formula C48H50N6O7S and a molecular weight of 855.03 g/mol. Its IUPAC name is 4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 160854596
• Molecular Formula: C48H50N6O7S
• Molecular Weight: 855.03 g/mol
• Exact Mass: 854.35
• IUPAC Name: 4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3Cc3cccc(C4CCCC4)c3)cc2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C48H50N6O7S/c55-48(52-62(58,59)42-15-17-44(45(29-42)54(56)57)50-30-32-19-23-60-24-20-32)43-16-12-37(28-46(43)61-41-27-38-18-21-49-47(38)51-31-41)35-10-13-39(14-11-35)53-22-4-9-40(53)26-33-5-3-8-36(25-33)34-6-1-2-7-34/h3,5,8,10-18,21,25,27-29,31-32,34,40,50H,1-2,4,6-7,9,19-20,22-24,26,30H2,(H,49,51)(H,52,55)
• InChIKey: SJRWNTSSRVPIMH-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 168.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.03
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
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-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 160854596) is 4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3Cc3cccc(C4CCCC4)c3)cc2)cc1Oc1cnc2[nH]ccc2c1.

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

The InChIKey is SJRWNTSSRVPIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N6O7S/c55-48(52-62(58,59)42-15-17-44(45(29-42)54(56)57)50-30-32-19-23-60-24-20-32)43-16-12-37(28-46(43)61-41-27-38-18-21-49-47(38)51-31-41)35-10-13-39(14-11-35)53-22-4-9-40(53)26-33-5-3-8-36(25-33)34-6-1-2-7-34/h3,5,8,10-18,21,25,27-29,31-32,34,40,50H,1-2,4,6-7,9,19-20,22-24,26,30H2,(H,49,51)(H,52,55).

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

4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 855.03 g/mol, XLogP of 9.76, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 160854596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).