4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C55H63F2N7O8S2 — CID 171585899

About 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171585899) has the molecular formula C55H63F2N7O8S2 and a molecular weight of 1052.28 g/mol. Its IUPAC name is 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171585899
• Molecular Formula: C55H63F2N7O8S2
• Molecular Weight: 1052.28 g/mol
• Exact Mass: 1051.41
• IUPAC Name: 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: Cc1sc(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)cc1-c1c(F)cc(C(C)(C)O)cc1F
• InChI: InChI=1S/C55H63F2N7O8S2/c1-33-42(50-44(56)24-37(25-45(50)57)54(4,5)66)28-49(73-33)43-29-53(2,3)15-13-36(43)32-62-19-21-63(22-20-62)38-7-9-41(48(26-38)72-39-23-35-14-18-58-51(35)60-31-39)52(65)61-74(70,71)40-8-10-46(47(27-40)64(68)69)59-30-34-11-16-55(6,67)17-12-34/h7-10,14,18,23-28,31,34,59,66-67H,11-13,15-17,19-22,29-30,32H2,1-6H3,(H,58,60)(H,61,65)
• InChIKey: ABGUPWWZZURNLP-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 203.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.28
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	5
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-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171585899) is 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is Cc1sc(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)cc1-c1c(F)cc(C(C)(C)O)cc1F.

What is the InChIKey of 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is ABGUPWWZZURNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63F2N7O8S2/c1-33-42(50-44(56)24-37(25-45(50)57)54(4,5)66)28-49(73-33)43-29-53(2,3)15-13-36(43)32-62-19-21-63(22-20-62)38-7-9-41(48(26-38)72-39-23-35-14-18-58-51(35)60-31-39)52(65)61-74(70,71)40-8-10-46(47(27-40)64(68)69)59-30-34-11-16-55(6,67)17-12-34/h7-10,14,18,23-28,31,34,59,66-67H,11-13,15-17,19-22,29-30,32H2,1-6H3,(H,58,60)(H,61,65).

What are the key properties of 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1052.28 g/mol, XLogP of 11.06, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-methylthiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171585899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).