4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H59N7O7S — CID 167249085

About 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 167249085) has the molecular formula C49H59N7O7S and a molecular weight of 890.12 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 167249085
• Molecular Formula: C49H59N7O7S
• Molecular Weight: 890.12 g/mol
• Exact Mass: 889.42
• IUPAC Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CCCC[C@H](CCO)CNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(N3CCC[C@H]3c3ccccc3C3CC3)C4)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C49H59N7O7S/c1-2-3-7-33(18-25-57)31-51-43-16-14-39(28-45(43)56(59)60)64(61,62)53-48(58)42-15-13-36(27-46(42)63-38-26-35-17-21-50-47(35)52-32-38)54-23-19-49(20-24-54)29-37(30-49)55-22-6-10-44(55)41-9-5-4-8-40(41)34-11-12-34/h4-5,8-9,13-17,21,26-28,32-34,37,44,51,57H,2-3,6-7,10-12,18-20,22-25,29-31H2,1H3,(H,50,52)(H,53,58)/t33-,44+/m1/s1
• InChIKey: XFZBCDBMRJEFOF-MTCZRDDOSA-N
• XLogP: 9.45
• TPSA: 183.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.12
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
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 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 167249085) is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CCCC[C@H](CCO)CNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(N3CCC[C@H]3c3ccccc3C3CC3)C4)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is XFZBCDBMRJEFOF-MTCZRDDOSA-N. The full InChI is InChI=1S/C49H59N7O7S/c1-2-3-7-33(18-25-57)31-51-43-16-14-39(28-45(43)56(59)60)64(61,62)53-48(58)42-15-13-36(27-46(42)63-38-26-35-17-21-50-47(35)52-32-38)54-23-19-49(20-24-54)29-37(30-49)55-22-6-10-44(55)41-9-5-4-8-40(41)34-11-12-34/h4-5,8-9,13-17,21,26-28,32-34,37,44,51,57H,2-3,6-7,10-12,18-20,22-25,29-31H2,1H3,(H,50,52)(H,53,58)/t33-,44+/m1/s1.

What are the key properties of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 890.12 g/mol, XLogP of 9.45, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[(2R)-2-(2-hydroxyethyl)hexyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 167249085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).