4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H55F3N8O9S2 — CID 164818421

About 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 164818421) has the molecular formula C48H55F3N8O9S2 and a molecular weight of 1009.14 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 164818421
• Molecular Formula: C48H55F3N8O9S2
• Molecular Weight: 1009.14 g/mol
• Exact Mass: 1008.35
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC[C@H]5CN(S(C)(=O)=O)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C48H55F3N8O9S2/c1-31-23-34(48(49,50)51)5-8-39(31)41-27-47(2,3)14-11-33(41)29-56-17-19-57(20-18-56)35-6-9-40(44(25-35)68-37-24-32-12-15-53-45(32)54-28-37)46(60)55-70(65,66)38-7-10-42(43(26-38)59(61)62)52-16-13-36-30-58(21-22-67-36)69(4,63)64/h5-10,12,15,23-26,28,36,52H,11,13-14,16-22,27,29-30H2,1-4H3,(H,53,54)(H,55,60)/t36-/m0/s1
• InChIKey: IUANQSUUPNJETP-BHVANESWSA-N
• XLogP: 7.96
• TPSA: 209.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.14
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 164818421) is 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC[C@H]5CN(S(C)(=O)=O)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is IUANQSUUPNJETP-BHVANESWSA-N. The full InChI is InChI=1S/C48H55F3N8O9S2/c1-31-23-34(48(49,50)51)5-8-39(31)41-27-47(2,3)14-11-33(41)29-56-17-19-57(20-18-56)35-6-9-40(44(25-35)68-37-24-32-12-15-53-45(32)54-28-37)46(60)55-70(65,66)38-7-10-42(43(26-38)59(61)62)52-16-13-36-30-58(21-22-67-36)69(4,63)64/h5-10,12,15,23-26,28,36,52H,11,13-14,16-22,27,29-30H2,1-4H3,(H,53,54)(H,55,60)/t36-/m0/s1.

What are the key properties of 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1009.14 g/mol, XLogP of 7.96, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-[(2S)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 164818421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).