2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone

C49H53ClF3N7O8S — CID 163915334

About 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone

2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone (PubChem CID 163915334) has the molecular formula C49H53ClF3N7O8S and a molecular weight of 992.52 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone
• PubChem CID: 163915334
• Molecular Formula: C49H53ClF3N7O8S
• Molecular Weight: 992.52 g/mol
• Exact Mass: 991.33
• IUPAC Name: 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone
• SMILES: CC(=O)N1CCO[C@@H](CCNc2ccc(S(=O)(=O)CC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6Cl)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C49H53ClF3N7O8S/c1-31(61)59-20-21-67-36(29-59)12-15-54-43-9-6-38(25-44(43)60(63)64)69(65,66)30-45(62)40-8-5-35(24-46(40)68-37-22-32-11-14-55-47(32)56-27-37)58-18-16-57(17-19-58)28-33-10-13-48(2,3)26-41(33)39-7-4-34(23-42(39)50)49(51,52)53/h4-9,11,14,22-25,27,36,54H,10,12-13,15-21,26,28-30H2,1-3H3,(H,55,56)/t36-/m0/s1
• InChIKey: DVDUYXIOFNIROY-BHVANESWSA-N
• XLogP: 9.43
• TPSA: 180.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.52
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
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 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone?

The IUPAC name of 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone (CID 163915334) is 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone.

What is the SMILES notation for 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone?

The canonical SMILES for 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone is CC(=O)N1CCO[C@@H](CCNc2ccc(S(=O)(=O)CC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6Cl)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1.

What is the InChIKey of 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone?

The InChIKey is DVDUYXIOFNIROY-BHVANESWSA-N. The full InChI is InChI=1S/C49H53ClF3N7O8S/c1-31(61)59-20-21-67-36(29-59)12-15-54-43-9-6-38(25-44(43)60(63)64)69(65,66)30-45(62)40-8-5-35(24-46(40)68-37-22-32-11-14-55-47(32)56-27-37)58-18-16-57(17-19-58)28-33-10-13-48(2,3)26-41(33)39-7-4-34(23-42(39)50)49(51,52)53/h4-9,11,14,22-25,27,36,54H,10,12-13,15-21,26,28-30H2,1-3H3,(H,55,56)/t36-/m0/s1.

What are the key properties of 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone?

2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone has a molecular weight of 992.52 g/mol, XLogP of 9.43, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2S)-4-acetylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone is sourced from PubChem (CID 163915334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).