2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

C44H55Cl2FN6O6S — CID 75214701

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 75214701) has the molecular formula C44H55Cl2FN6O6S and a molecular weight of 885.93 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 75214701
• Molecular Formula: C44H55Cl2FN6O6S
• Molecular Weight: 885.93 g/mol
• Exact Mass: 884.33
• IUPAC Name: 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCOCC5)c(Cl)c4)c(OC4CCCC5NNCC54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H55Cl2FN6O6S/c1-43(2)13-12-30(35(24-43)29-6-8-31(45)9-7-29)27-52-16-18-53(19-17-52)32-10-11-34(40(22-32)59-39-5-3-4-38-36(39)26-49-50-38)41(54)51-60(55,56)33-23-37(46)42(48-25-33)58-28-44(47)14-20-57-21-15-44/h6-11,22-23,25,36,38-39,49-50H,3-5,12-21,24,26-28H2,1-2H3,(H,51,54)
• InChIKey: WPLINCIKVPHZOU-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.93
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (CID 75214701) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCOCC5)c(Cl)c4)c(OC4CCCC5NNCC54)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is WPLINCIKVPHZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55Cl2FN6O6S/c1-43(2)13-12-30(35(24-43)29-6-8-31(45)9-7-29)27-52-16-18-53(19-17-52)32-10-11-34(40(22-32)59-39-5-3-4-38-36(39)26-49-50-38)41(54)51-60(55,56)33-23-37(46)42(48-25-33)58-28-44(47)14-20-57-21-15-44/h6-11,22-23,25,36,38-39,49-50H,3-5,12-21,24,26-28H2,1-2H3,(H,51,54).

What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 885.93 g/mol, XLogP of 7.21, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yloxy)-N-[[5-chloro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 75214701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).