N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C40H40ClF3N6O3S2 — CID 170583886

About N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170583886) has the molecular formula C40H40ClF3N6O3S2 and a molecular weight of 809.38 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 170583886
• Molecular Formula: C40H40ClF3N6O3S2
• Molecular Weight: 809.38 g/mol
• Exact Mass: 808.22
• IUPAC Name: N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(N)c(S(=O)C(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C40H40ClF3N6O3S2/c1-39(2)13-11-27(33(22-39)25-3-5-28(41)6-4-25)24-49-15-17-50(18-16-49)29-7-9-32(35(20-29)53-30-19-26-12-14-46-37(26)47-23-30)38(51)48-54-31-8-10-34(45)36(21-31)55(52)40(42,43)44/h3-10,12,14,19-21,23H,11,13,15-18,22,24,45H2,1-2H3,(H,46,47)(H,48,51)
• InChIKey: MQKDSCILWUYSQH-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 116.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.38
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170583886) is N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(N)c(S(=O)C(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is MQKDSCILWUYSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClF3N6O3S2/c1-39(2)13-11-27(33(22-39)25-3-5-28(41)6-4-25)24-49-15-17-50(18-16-49)29-7-9-32(35(20-29)53-30-19-26-12-14-46-37(26)47-23-30)38(51)48-54-31-8-10-34(45)36(21-31)55(52)40(42,43)44/h3-10,12,14,19-21,23H,11,13,15-18,22,24,45H2,1-2H3,(H,46,47)(H,48,51).

What are the key properties of N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 809.38 g/mol, XLogP of 9.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-(trifluoromethylsulfinyl)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170583886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).