1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C37H42F3N7O4 — CID 159071474

IUPAC1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N5CC[C@@H](O)C5)cc34)cnc21
InChIInChI=1S/C37H42F3N7O4/c1-3-24-20-47(33(49)15-23-4-5-25(30(14-23)37(38,39)40)19-45-12-10-44(2)11-13-45)21-26-16-28(18-42-34(24)26)51-32-6-8-41-35-29(32)17-31(43-35)36(50)46-9-7-27(48)22-46/h4-6,8,14,16-18,24,27,48H,3,7,9-13,15,19-22H2,1-2H3,(H,41,43)/t24-,27+/m0/s1
InChIKeyJZRXKLZIKGWAEA-RPLLCQBOSA-N
MW705.78 g/mol
LogP4.80
Rot. Bonds8

About 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159071474) has the molecular formula C37H42F3N7O4 and a molecular weight of 705.78 g/mol. Its IUPAC name is 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID159071474
Molecular FormulaC37H42F3N7O4
Molecular Weight705.78 g/mol
Exact Mass705.33
IUPAC Name1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C(=O)N5CC[C@@H](O)C5)cc34)cnc21
InChIInChI=1S/C37H42F3N7O4/c1-3-24-20-47(33(49)15-23-4-5-25(30(14-23)37(38,39)40)19-45-12-10-44(2)11-13-45)21-26-16-28(18-42-34(24)26)51-32-6-8-41-35-29(32)17-31(43-35)36(50)46-9-7-27(48)22-46/h4-6,8,14,16-18,24,27,48H,3,7,9-13,15,19-22H2,1-2H3,(H,41,43)/t24-,27+/m0/s1
InChIKeyJZRXKLZIKGWAEA-RPLLCQBOSA-N
XLogP4.80
TPSA118.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.78
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 159071474) is 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone 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@@H](O)C5)cc34)cnc21.
What is the InChIKey of 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JZRXKLZIKGWAEA-RPLLCQBOSA-N. The full InChI is InChI=1S/C37H42F3N7O4/c1-3-24-20-47(33(49)15-23-4-5-25(30(14-23)37(38,39)40)19-45-12-10-44(2)11-13-45)21-26-16-28(18-42-34(24)26)51-32-6-8-41-35-29(32)17-31(43-35)36(50)46-9-7-27(48)22-46/h4-6,8,14,16-18,24,27,48H,3,7,9-13,15,19-22H2,1-2H3,(H,41,43)/t24-,27+/m0/s1.
What are the key properties of 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 705.78 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159071474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).