3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide

C38H39F3N6O4S — CID 146178372

About 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide

3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide (PubChem CID 146178372) has the molecular formula C38H39F3N6O4S and a molecular weight of 732.83 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide
• PubChem CID: 146178372
• Molecular Formula: C38H39F3N6O4S
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.27
• IUPAC Name: 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)C3Cc4cc(Oc5ccnc6c5ccn6S(=O)(=O)c5ccccc5)cnc4C(C)C3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C38H39F3N6O4S/c1-3-45-15-17-46(18-16-45)24-26-9-10-29(22-33(26)38(39,40)41)44-37(48)28-19-25(2)35-27(20-28)21-30(23-43-35)51-34-11-13-42-36-32(34)12-14-47(36)52(49,50)31-7-5-4-6-8-31/h4-14,21-23,25,28H,3,15-20,24H2,1-2H3,(H,44,48)
• InChIKey: OPYFIGCBJYKRDD-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide?

The IUPAC name of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide (CID 146178372) is 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide.

What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide?

The canonical SMILES for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide is CCN1CCN(Cc2ccc(NC(=O)C3Cc4cc(Oc5ccnc6c5ccn6S(=O)(=O)c5ccccc5)cnc4C(C)C3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide?

The InChIKey is OPYFIGCBJYKRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N6O4S/c1-3-45-15-17-46(18-16-45)24-26-9-10-29(22-33(26)38(39,40)41)44-37(48)28-19-25(2)35-27(20-28)21-30(23-43-35)51-34-11-13-42-36-32(34)12-14-47(36)52(49,50)31-7-5-4-6-8-31/h4-14,21-23,25,28H,3,15-20,24H2,1-2H3,(H,44,48).

What are the key properties of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide?

3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide has a molecular weight of 732.83 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-5,6,7,8-tetrahydroquinoline-6-carboxamide is sourced from PubChem (CID 146178372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).