1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone

C48H57F2N5O7S — CID 159507264

About 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone

1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone (PubChem CID 159507264) has the molecular formula C48H57F2N5O7S and a molecular weight of 886.07 g/mol. Its IUPAC name is 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone
• PubChem CID: 159507264
• Molecular Formula: C48H57F2N5O7S
• Molecular Weight: 886.07 g/mol
• Exact Mass: 885.39
• IUPAC Name: 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(CCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C23CC(C(C)(F)F)(C2)C3)C1
• InChI: InChI=1S/C48H57F2N5O7S/c1-45(2)14-10-35(40(25-45)47-29-48(30-47,31-47)46(3,49)50)27-53-16-18-54(19-17-53)36-7-9-39(43(23-36)62-37-22-34-11-15-51-44(34)52-26-37)42(56)28-63(59,60)38-8-6-33(41(24-38)55(57)58)5-4-32-12-20-61-21-13-32/h6-9,11,15,22-24,26,32H,4-5,10,12-14,16-21,25,27-31H2,1-3H3,(H,51,52)
• InChIKey: MADQOJHWQSFIDE-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 147.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.07
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone?

The IUPAC name of 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone (CID 159507264) is 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone.

What is the SMILES notation for 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone?

The canonical SMILES for 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone is CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(CCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C23CC(C(C)(F)F)(C2)C3)C1.

What is the InChIKey of 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone?

The InChIKey is MADQOJHWQSFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F2N5O7S/c1-45(2)14-10-35(40(25-45)47-29-48(30-47,31-47)46(3,49)50)27-53-16-18-54(19-17-53)36-7-9-39(43(23-36)62-37-22-34-11-15-51-44(34)52-26-37)42(56)28-63(59,60)38-8-6-33(41(24-38)55(57)58)5-4-32-12-20-61-21-13-32/h6-9,11,15,22-24,26,32H,4-5,10,12-14,16-21,25,27-31H2,1-3H3,(H,51,52).

What are the key properties of 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone?

1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone has a molecular weight of 886.07 g/mol, XLogP of 9.73, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[3-(1,1-difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone is sourced from PubChem (CID 159507264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).