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

C46H49ClF3N7O7S — CID 148781481

About 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-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-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 148781481) has the molecular formula C46H49ClF3N7O7S and a molecular weight of 936.45 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-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-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-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 148781481
• Molecular Formula: C46H49ClF3N7O7S
• Molecular Weight: 936.45 g/mol
• Exact Mass: 935.31
• IUPAC Name: 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5CCCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C46H49ClF3N7O7S/c1-45(2)14-12-30(38(25-45)36-9-6-31(22-39(36)47)46(48,49)50)28-55-16-18-56(19-17-55)32-7-10-37(42(23-32)64-34-21-29-13-15-51-43(29)53-27-34)44(58)54-65(61,62)35-8-11-40(41(24-35)57(59)60)52-26-33-5-3-4-20-63-33/h6-11,13,15,21-24,27,33,52H,3-5,12,14,16-20,25-26,28H2,1-2H3,(H,51,53)(H,54,58)/t33-/m0/s1
• InChIKey: OKJQYIAPCNTEJL-XIFFEERXSA-N
• XLogP: 9.82
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.45
LogP ≤ 5	9.82
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-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-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-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 148781481) is 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-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-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-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-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5CCCCO5)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-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is OKJQYIAPCNTEJL-XIFFEERXSA-N. The full InChI is InChI=1S/C46H49ClF3N7O7S/c1-45(2)14-12-30(38(25-45)36-9-6-31(22-39(36)47)46(48,49)50)28-55-16-18-56(19-17-55)32-7-10-37(42(23-32)64-34-21-29-13-15-51-43(29)53-27-34)44(58)54-65(61,62)35-8-11-40(41(24-35)57(59)60)52-26-33-5-3-4-20-63-33/h6-11,13,15,21-24,27,33,52H,3-5,12,14,16-20,25-26,28H2,1-2H3,(H,51,53)(H,54,58)/t33-/m0/s1.

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-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-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-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 936.45 g/mol, XLogP of 9.82, 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-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 148781481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).