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

C148H172F10N24O21S4 — CID 165095488

About 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 165095488) has the molecular formula C148H172F10N24O21S4 and a molecular weight of 2941.40 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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 165095488
• Molecular Formula: C148H172F10N24O21S4
• Molecular Weight: 2941.40 g/mol
• Exact Mass: 2939.19
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CCN1CCC(CCNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6C)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCC5CCN(CCF)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1.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/C50H58F4N8O6S.C50H59F3N8O6S.C48H55F3N8O9S2/c1-33-26-37(50(52,53)54)4-7-41(33)43-30-49(2,3)15-10-36(43)32-60-22-24-61(25-23-60)38-5-8-42(46(28-38)68-39-27-35-12-18-56-47(35)57-31-39)48(63)58-69(66,67)40-6-9-44(45(29-40)62(64)65)55-17-11-34-13-19-59(20-14-34)21-16-51;1-5-58-20-15-34(16-21-58)13-18-54-44-11-8-40(29-45(44)61(63)64)68(65,66)57-48(62)42-10-7-38(28-46(42)67-39-27-35-14-19-55-47(35)56-31-39)60-24-22-59(23-25-60)32-36-12-17-49(3,4)30-43(36)41-9-6-37(26-33(41)2)50(51,52)53;1-31-23-34(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/h4-9,12,18,26-29,31,34,55H,10-11,13-17,19-25,30,32H2,1-3H3,(H,56,57)(H,58,63);6-11,14,19,26-29,31,34,54H,5,12-13,15-18,20-25,30,32H2,1-4H3,(H,55,56)(H,57,62);5-10,12,15,23-26,28,36,52H,11,13-14,16-22,27,29-30H2,1-4H3,(H,53,54)(H,55,60)/t;;36-/m..1/s1
• InChIKey: XKUQPSGGGFGIMA-XAVDOTJFSA-N
• XLogP: 27.97
• TPSA: 541.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 46
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2941.40
LogP ≤ 5	27.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 165095488) is 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CCN1CCC(CCNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6C)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCC5CCN(CCF)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1.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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is XKUQPSGGGFGIMA-XAVDOTJFSA-N. The full InChI is InChI=1S/C50H58F4N8O6S.C50H59F3N8O6S.C48H55F3N8O9S2/c1-33-26-37(50(52,53)54)4-7-41(33)43-30-49(2,3)15-10-36(43)32-60-22-24-61(25-23-60)38-5-8-42(46(28-38)68-39-27-35-12-18-56-47(35)57-31-39)48(63)58-69(66,67)40-6-9-44(45(29-40)62(64)65)55-17-11-34-13-19-59(20-14-34)21-16-51;1-5-58-20-15-34(16-21-58)13-18-54-44-11-8-40(29-45(44)61(63)64)68(65,66)57-48(62)42-10-7-38(28-46(42)67-39-27-35-14-19-55-47(35)56-31-39)60-24-22-59(23-25-60)32-36-12-17-49(3,4)30-43(36)41-9-6-37(26-33(41)2)50(51,52)53;1-31-23-34(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/h4-9,12,18,26-29,31,34,55H,10-11,13-17,19-25,30,32H2,1-3H3,(H,56,57)(H,58,63);6-11,14,19,26-29,31,34,54H,5,12-13,15-18,20-25,30,32H2,1-4H3,(H,55,56)(H,57,62);5-10,12,15,23-26,28,36,52H,11,13-14,16-22,27,29-30H2,1-4H3,(H,53,54)(H,55,60)/t;;36-/m..1/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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 2941.40 g/mol, XLogP of 27.97, 46 rotatable bonds, 9 hydrogen bond donors, and 35 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-(1-ethylpiperidin-4-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-[1-(2-fluoroethyl)piperidin-4-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-[(2R)-4-methylsulfonylmorpholin-2-yl]ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 165095488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).