4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H49F2N7O6S — CID 158442937

About 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 158442937) has the molecular formula C46H49F2N7O6S and a molecular weight of 866.00 g/mol. Its IUPAC name is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 158442937
• Molecular Formula: C46H49F2N7O6S
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.34
• IUPAC Name: 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NC2CCN(C(CF)CF)C2)c([N+](=O)[O-])c1)c1ccc(C2=CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C46H49F2N7O6S/c47-25-35(26-48)53-21-18-33(28-53)51-41-16-14-37(24-43(41)55(57)58)62(59,60)52-46(56)40-15-11-31(23-44(40)61-36-22-32-17-19-49-45(32)50-27-36)29-9-12-34(13-10-29)54-20-3-6-42(54)39-5-2-1-4-38(39)30-7-8-30/h1-2,4-5,9,11,14-17,19,22-24,27,30,33-35,42,51H,3,6-8,10,12-13,18,20-21,25-26,28H2,(H,49,50)(H,52,56)
• InChIKey: YJLJKSALKIDOSJ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 162.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	8.83
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)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 158442937) is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]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]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NC2CCN(C(CF)CF)C2)c([N+](=O)[O-])c1)c1ccc(C2=CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is YJLJKSALKIDOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N7O6S/c47-25-35(26-48)53-21-18-33(28-53)51-41-16-14-37(24-43(41)55(57)58)62(59,60)52-46(56)40-15-11-31(23-44(40)61-36-22-32-17-19-49-45(32)50-27-36)29-9-12-34(13-10-29)54-20-3-6-42(54)39-5-2-1-4-38(39)30-7-8-30/h1-2,4-5,9,11,14-17,19,22-24,27,30,33-35,42,51H,3,6-8,10,12-13,18,20-21,25-26,28H2,(H,49,50)(H,52,56).

What are the key properties of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 866.00 g/mol, XLogP of 8.83, 15 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)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[1-(1,3-difluoropropan-2-yl)pyrrolidin-3-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 158442937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).