1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile

C37H39F3N8O3 — CID 162120797

About 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile

1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile (PubChem CID 162120797) has the molecular formula C37H39F3N8O3 and a molecular weight of 700.77 g/mol. Its IUPAC name is 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile
• PubChem CID: 162120797
• Molecular Formula: C37H39F3N8O3
• Molecular Weight: 700.77 g/mol
• Exact Mass: 700.31
• IUPAC Name: 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile
• SMILES: CC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N5CC(C#N)C5)cc34)cnc21
• InChI: InChI=1S/C37H39F3N8O3/c1-3-25-21-47(33(49)13-23-4-5-26(30(12-23)37(38,39)40)20-46-10-8-45(2)9-11-46)22-27-14-28(17-43-34(25)27)51-32-6-7-42-35-29(32)15-31(44-35)36(50)48-18-24(16-41)19-48/h4-7,12,14-15,17,24-25H,3,8-11,13,18-22H2,1-2H3,(H,42,44)/t25-/m0/s1
• InChIKey: ZHJLPVXBFKLSTM-VWLOTQADSA-N
• XLogP: 5.19
• TPSA: 121.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.77
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile (CID 162120797) is 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile is CC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N5CC(C#N)C5)cc34)cnc21.

What is the InChIKey of 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile?

The InChIKey is ZHJLPVXBFKLSTM-VWLOTQADSA-N. The full InChI is InChI=1S/C37H39F3N8O3/c1-3-25-21-47(33(49)13-23-4-5-26(30(12-23)37(38,39)40)20-46-10-8-45(2)9-11-46)22-27-14-28(17-43-34(25)27)51-32-6-7-42-35-29(32)15-31(44-35)36(50)48-18-24(16-41)19-48/h4-7,12,14-15,17,24-25H,3,8-11,13,18-22H2,1-2H3,(H,42,44)/t25-/m0/s1.

What are the key properties of 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile?

1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile has a molecular weight of 700.77 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(8S)-8-ethyl-6-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 162120797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).