2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C45H52Cl2F2N8O6S — CID 87316050

About 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide

2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 87316050) has the molecular formula C45H52Cl2F2N8O6S and a molecular weight of 941.93 g/mol. Its IUPAC name is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 87316050
• Molecular Formula: C45H52Cl2F2N8O6S
• Molecular Weight: 941.93 g/mol
• Exact Mass: 940.31
• IUPAC Name: 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5CCCN(C(CF)CF)C5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H52Cl2F2N8O6S/c1-45(2)14-13-30(38(23-45)29-5-7-31(46)8-6-29)27-54-16-18-55(19-17-54)33-9-11-37(42(20-33)63-35-21-39(47)43(50)51-26-35)44(58)53-64(61,62)36-10-12-40(41(22-36)57(59)60)52-32-4-3-15-56(28-32)34(24-48)25-49/h5-12,20-22,26,32,34,52H,3-4,13-19,23-25,27-28H2,1-2H3,(H2,50,51)(H,53,58)/t32-/m1/s1
• InChIKey: HDVGGHMRHCSHMW-JGCGQSQUSA-N
• XLogP: 8.76
• TPSA: 176.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.93
LogP ≤ 5	8.76
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 87316050) is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5CCCN(C(CF)CF)C5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is HDVGGHMRHCSHMW-JGCGQSQUSA-N. The full InChI is InChI=1S/C45H52Cl2F2N8O6S/c1-45(2)14-13-30(38(23-45)29-5-7-31(46)8-6-29)27-54-16-18-55(19-17-54)33-9-11-37(42(20-33)63-35-21-39(47)43(50)51-26-35)44(58)53-64(61,62)36-10-12-40(41(22-36)57(59)60)52-32-4-3-15-56(28-32)34(24-48)25-49/h5-12,20-22,26,32,34,52H,3-4,13-19,23-25,27-28H2,1-2H3,(H2,50,51)(H,53,58)/t32-/m1/s1.

What are the key properties of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 941.93 g/mol, XLogP of 8.76, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 87316050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).