4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H48N6O8S — CID 155600602

About 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600602) has the molecular formula C44H48N6O8S and a molecular weight of 820.97 g/mol. Its IUPAC name is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-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]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600602
• Molecular Formula: C44H48N6O8S
• Molecular Weight: 820.97 g/mol
• Exact Mass: 820.33
• IUPAC Name: 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NC[C@@H]2COCCO2)c([N+](=O)[O-])c1)c1ccc(C2CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C44H48N6O8S/c51-44(48-59(54,55)35-14-16-39(41(24-35)50(52)53)46-26-34-27-56-20-21-57-34)38-15-11-30(23-42(38)58-33-22-31-17-18-45-43(31)47-25-33)28-9-12-32(13-10-28)49-19-3-6-40(49)37-5-2-1-4-36(37)29-7-8-29/h1-2,4-5,11,14-18,22-25,28-29,32,34,40,46H,3,6-10,12-13,19-21,26-27H2,(H,45,47)(H,48,51)/t28?,32?,34-,40?/m1/s1
• InChIKey: DFHJXTSWBKYUPT-DUMHILISSA-N
• XLogP: 7.95
• TPSA: 178.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.97
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
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-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-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]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600602) is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-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]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-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]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NC[C@@H]2COCCO2)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-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is DFHJXTSWBKYUPT-DUMHILISSA-N. The full InChI is InChI=1S/C44H48N6O8S/c51-44(48-59(54,55)35-14-16-39(41(24-35)50(52)53)46-26-34-27-56-20-21-57-34)38-15-11-30(23-42(38)58-33-22-31-17-18-45-43(31)47-25-33)28-9-12-32(13-10-28)49-19-3-6-40(49)37-5-2-1-4-36(37)29-7-8-29/h1-2,4-5,11,14-18,22-25,28-29,32,34,40,46H,3,6-10,12-13,19-21,26-27H2,(H,45,47)(H,48,51)/t28?,32?,34-,40?/m1/s1.

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

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 820.97 g/mol, XLogP of 7.95, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).