4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C50H56ClF3N8O6S — CID 166684116

About 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 166684116) has the molecular formula C50H56ClF3N8O6S and a molecular weight of 989.56 g/mol. Its IUPAC name is 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 166684116
• Molecular Formula: C50H56ClF3N8O6S
• Molecular Weight: 989.56 g/mol
• Exact Mass: 988.37
• IUPAC Name: 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(NCC5CN(C6CCOCC6)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C50H56ClF3N8O6S/c1-49(2)13-9-33(42(27-49)40-6-3-34(24-43(40)51)50(52,53)54)30-59-15-17-60(18-16-59)36-4-7-41(46(25-36)68-37-23-32-10-14-55-47(32)57-28-37)48(63)58-69-39-5-8-44(45(26-39)62(64)65)56-29-38-31-61(19-22-67-38)35-11-20-66-21-12-35/h3-8,10,14,23-26,28,35,38,56H,9,11-13,15-22,27,29-31H2,1-2H3,(H,55,57)(H,58,63)
• InChIKey: WNBJWRIWKWRYTI-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 150.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.56
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 166684116) is 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(NCC5CN(C6CCOCC6)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1.

What is the InChIKey of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is WNBJWRIWKWRYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClF3N8O6S/c1-49(2)13-9-33(42(27-49)40-6-3-34(24-43(40)51)50(52,53)54)30-59-15-17-60(18-16-59)36-4-7-41(46(25-36)68-37-23-32-10-14-55-47(32)57-28-37)48(63)58-69-39-5-8-44(45(26-39)62(64)65)56-29-38-31-61(19-22-67-38)35-11-20-66-21-12-35/h3-8,10,14,23-26,28,35,38,56H,9,11-13,15-22,27,29-31H2,1-2H3,(H,55,57)(H,58,63).

What are the key properties of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 989.56 g/mol, XLogP of 10.45, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(oxan-4-yl)morpholin-2-yl]methylamino]phenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 166684116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).