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

C46H46N6O7S — CID 159839241

About 4-[4-[2-(2-cyclopropylphenyl)-2-methylpyrrolidin-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-(2-cyclopropylphenyl)-2-methylpyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159839241) has the molecular formula C46H46N6O7S and a molecular weight of 826.98 g/mol. Its IUPAC name is 4-[4-[2-(2-cyclopropylphenyl)-2-methylpyrrolidin-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-(2-cyclopropylphenyl)-2-methylpyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159839241
• Molecular Formula: C46H46N6O7S
• Molecular Weight: 826.98 g/mol
• Exact Mass: 826.31
• IUPAC Name: 4-[4-[2-(2-cyclopropylphenyl)-2-methylpyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(c2ccccc2C2CC2)CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
• InChI: InChI=1S/C46H46N6O7S/c1-46(40-6-3-2-5-38(40)32-7-8-32)20-4-22-51(46)35-12-9-31(10-13-35)33-11-15-39(43(26-33)59-36-25-34-17-21-47-44(34)49-29-36)45(53)50-60(56,57)37-14-16-41(42(27-37)52(54)55)48-28-30-18-23-58-24-19-30/h2-3,5-6,9-17,21,25-27,29-30,32,48H,4,7-8,18-20,22-24,28H2,1H3,(H,47,49)(H,50,53)
• InChIKey: NOLXXNIZCMYTOS-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 168.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.98
LogP ≤ 5	9.28
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-(2-cyclopropylphenyl)-2-methylpyrrolidin-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-(2-cyclopropylphenyl)-2-methylpyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159839241) is 4-[4-[2-(2-cyclopropylphenyl)-2-methylpyrrolidin-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-(2-cyclopropylphenyl)-2-methylpyrrolidin-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-(2-cyclopropylphenyl)-2-methylpyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(c2ccccc2C2CC2)CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1.

What is the InChIKey of 4-[4-[2-(2-cyclopropylphenyl)-2-methylpyrrolidin-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 NOLXXNIZCMYTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N6O7S/c1-46(40-6-3-2-5-38(40)32-7-8-32)20-4-22-51(46)35-12-9-31(10-13-35)33-11-15-39(43(26-33)59-36-25-34-17-21-47-44(34)49-29-36)45(53)50-60(56,57)37-14-16-41(42(27-37)52(54)55)48-28-30-18-23-58-24-19-30/h2-3,5-6,9-17,21,25-27,29-30,32,48H,4,7-8,18-20,22-24,28H2,1H3,(H,47,49)(H,50,53).

What are the key properties of 4-[4-[2-(2-cyclopropylphenyl)-2-methylpyrrolidin-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-(2-cyclopropylphenyl)-2-methylpyrrolidin-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 826.98 g/mol, XLogP of 9.28, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-cyclopropylphenyl)-2-methylpyrrolidin-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 159839241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).