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

C45H49Cl2F2N7O5S — CID 142763729

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

N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide (PubChem CID 142763729) has the molecular formula C45H49Cl2F2N7O5S and a molecular weight of 908.90 g/mol. Its IUPAC name is N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
• PubChem CID: 142763729
• Molecular Formula: C45H49Cl2F2N7O5S
• Molecular Weight: 908.90 g/mol
• Exact Mass: 907.29
• IUPAC Name: N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCN(CC(F)F)C5)c(Cl)c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H49Cl2F2N7O5S/c1-45(2)14-12-31(36(22-45)30-6-8-32(46)9-7-30)26-54-16-18-56(19-17-54)33-10-11-35(41(20-33)61-40-5-3-4-39-37(40)24-51-52-39)43(57)53-62(58,59)34-21-38(47)44(50-23-34)60-28-29-13-15-55(25-29)27-42(48)49/h3-11,20-21,23-24,29,42H,12-19,22,25-28H2,1-2H3,(H,51,52)(H,53,57)
• InChIKey: XZUYDUXXQGLVOW-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.90
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide (CID 142763729) is N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide.

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

The canonical SMILES for N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCN(CC(F)F)C5)c(Cl)c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is XZUYDUXXQGLVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49Cl2F2N7O5S/c1-45(2)14-12-31(36(22-45)30-6-8-32(46)9-7-30)26-54-16-18-56(19-17-54)33-10-11-35(41(20-33)61-40-5-3-4-39-37(40)24-51-52-39)43(57)53-62(58,59)34-21-38(47)44(50-23-34)60-28-29-13-15-55(25-29)27-42(48)49/h3-11,20-21,23-24,29,42H,12-19,22,25-28H2,1-2H3,(H,51,52)(H,53,57).

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

N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide has a molecular weight of 908.90 g/mol, XLogP of 8.93, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-6-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide is sourced from PubChem (CID 142763729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).