4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H53N7O8S — CID 155600945

About 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600945) has the molecular formula C47H53N7O8S and a molecular weight of 876.05 g/mol. Its IUPAC name is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600945
• Molecular Formula: C47H53N7O8S
• Molecular Weight: 876.05 g/mol
• Exact Mass: 875.37
• IUPAC Name: 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CN(C3COC3)CCO2)c([N+](=O)[O-])c1)c1ccc(C2CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C47H53N7O8S/c55-47(51-63(58,59)38-14-16-42(44(24-38)54(56)57)49-26-37-27-52(20-21-61-37)35-28-60-29-35)41-15-11-32(23-45(41)62-36-22-33-17-18-48-46(33)50-25-36)30-9-12-34(13-10-30)53-19-3-6-43(53)40-5-2-1-4-39(40)31-7-8-31/h1-2,4-5,11,14-18,22-25,30-31,34-35,37,43,49H,3,6-10,12-13,19-21,26-29H2,(H,48,50)(H,51,55)
• InChIKey: OMRWBXHQVYANDA-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.05
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600945) is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CN(C3COC3)CCO2)c([N+](=O)[O-])c1)c1ccc(C2CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is OMRWBXHQVYANDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N7O8S/c55-47(51-63(58,59)38-14-16-42(44(24-38)54(56)57)49-26-37-27-52(20-21-61-37)35-28-60-29-35)41-15-11-32(23-45(41)62-36-22-33-17-18-48-46(33)50-25-36)30-9-12-34(13-10-30)53-19-3-6-43(53)40-5-2-1-4-39(40)31-7-8-31/h1-2,4-5,11,14-18,22-25,30-31,34-35,37,43,49H,3,6-10,12-13,19-21,26-29H2,(H,48,50)(H,51,55).

What are the key properties of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 876.05 g/mol, XLogP of 7.63, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-[[4-(oxetan-3-yl)morpholin-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).