5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide

C39H37Cl2F3N6O4S — CID 157028924

About 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide

5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 157028924) has the molecular formula C39H37Cl2F3N6O4S and a molecular weight of 813.73 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 157028924
• Molecular Formula: C39H37Cl2F3N6O4S
• Molecular Weight: 813.73 g/mol
• Exact Mass: 812.19
• IUPAC Name: 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4ccc(Cl)c(C(F)(F)F)n4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C39H37Cl2F3N6O4S/c1-38(2)13-11-26(30(21-38)24-3-5-27(40)6-4-24)23-49-15-17-50(18-16-49)28-7-10-34(33(20-28)54-29-19-25-12-14-45-36(25)46-22-29)55(52,53)48-37(51)32-9-8-31(41)35(47-32)39(42,43)44/h3-10,12,14,19-20,22H,11,13,15-18,21,23H2,1-2H3,(H,45,46)(H,48,51)
• InChIKey: LUNQUMHGXIEGAP-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.73
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide (CID 157028924) is 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide is CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4ccc(Cl)c(C(F)(F)F)n4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is LUNQUMHGXIEGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37Cl2F3N6O4S/c1-38(2)13-11-26(30(21-38)24-3-5-27(40)6-4-24)23-49-15-17-50(18-16-49)28-7-10-34(33(20-28)54-29-19-25-12-14-45-36(25)46-22-29)55(52,53)48-37(51)32-9-8-31(41)35(47-32)39(42,43)44/h3-10,12,14,19-20,22H,11,13,15-18,21,23H2,1-2H3,(H,45,46)(H,48,51).

What are the key properties of 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide?

5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 813.73 g/mol, XLogP of 8.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 157028924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).