1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone

C50H55ClF3N7O8S — CID 163630744

About 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone

1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 163630744) has the molecular formula C50H55ClF3N7O8S and a molecular weight of 1006.54 g/mol. Its IUPAC name is 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone
• PubChem CID: 163630744
• Molecular Formula: C50H55ClF3N7O8S
• Molecular Weight: 1006.54 g/mol
• Exact Mass: 1005.35
• IUPAC Name: 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCCC(CNc2ccc(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/C50H55ClF3N7O8S/c1-49(2)14-12-34(41(25-49)39-9-6-35(22-42(39)51)50(52,53)54)29-58-17-19-59(20-18-58)36-7-10-40(46(23-36)69-37-21-33-13-15-55-48(33)57-27-37)45(62)31-70(66,67)38-8-11-43(44(24-38)61(64)65)56-26-32-5-4-16-60(28-32)47(63)30-68-3/h6-11,13,15,21-24,27,32,56H,4-5,12,14,16-20,25-26,28-31H2,1-3H3,(H,55,57)
• InChIKey: YUONYBOWZSHITF-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 180.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.54
LogP ≤ 5	9.68
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 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone (CID 163630744) is 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCCC(CNc2ccc(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 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone?

The InChIKey is YUONYBOWZSHITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55ClF3N7O8S/c1-49(2)14-12-34(41(25-49)39-9-6-35(22-42(39)51)50(52,53)54)29-58-17-19-59(20-18-58)36-7-10-40(46(23-36)69-37-21-33-13-15-55-48(33)57-27-37)45(62)31-70(66,67)38-8-11-43(44(24-38)61(64)65)56-26-32-5-4-16-60(28-32)47(63)30-68-3/h6-11,13,15,21-24,27,32,56H,4-5,12,14,16-20,25-26,28-31H2,1-3H3,(H,55,57).

What are the key properties of 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone?

1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 1006.54 g/mol, XLogP of 9.68, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[2-[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]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 163630744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).