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]pyridin-2-yl]propan-1-one

C35H39F3N6O3 — CID 158831898

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]pyridin-2-yl]propan-1-one

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]pyridin-2-yl]propan-1-one (PubChem CID 158831898) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 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]pyridin-2-yl]propan-1-one.

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]pyridin-2-yl]propan-1-one
• PubChem CID: 158831898
• Molecular Formula: C35H39F3N6O3
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.30
• 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]pyridin-2-yl]propan-1-one
• SMILES: CCC(=O)c1cc2c(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5CCN(C)CC5)c(C(F)(F)F)c3)C[C@@H]4CC)ccnc2[nH]1
• InChI: InChI=1S/C35H39F3N6O3/c1-4-23-20-44(32(46)15-22-6-7-24(28(14-22)35(36,37)38)19-43-12-10-42(3)11-13-43)21-25-16-26(18-40-33(23)25)47-31-8-9-39-34-27(31)17-29(41-34)30(45)5-2/h6-9,14,16-18,23H,4-5,10-13,15,19-21H2,1-3H3,(H,39,41)/t23-/m0/s1
• InChIKey: IXDLEMYXAOPQLC-QHCPKHFHSA-N
• XLogP: 6.19
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]pyridin-2-yl]propan-1-one?

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]pyridin-2-yl]propan-1-one (CID 158831898) 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]pyridin-2-yl]propan-1-one.

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]pyridin-2-yl]propan-1-one?

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]pyridin-2-yl]propan-1-one is CCC(=O)c1cc2c(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5CCN(C)CC5)c(C(F)(F)F)c3)C[C@@H]4CC)ccnc2[nH]1.

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]pyridin-2-yl]propan-1-one?

The InChIKey is IXDLEMYXAOPQLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-4-23-20-44(32(46)15-22-6-7-24(28(14-22)35(36,37)38)19-43-12-10-42(3)11-13-43)21-25-16-26(18-40-33(23)25)47-31-8-9-39-34-27(31)17-29(41-34)30(45)5-2/h6-9,14,16-18,23H,4-5,10-13,15,19-21H2,1-3H3,(H,39,41)/t23-/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]pyridin-2-yl]propan-1-one?

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]pyridin-2-yl]propan-1-one has a molecular weight of 648.73 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyridin-2-yl]propan-1-one is sourced from PubChem (CID 158831898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).