1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C39H45F3N8O3 — CID 158089407

IUPAC1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCCC1Cc2ncc(Oc3c(C)cnn4cc(-c5cnn(CCO)c5)cc34)cc2CN1C(=O)Cc1ccc(CN2CCN(CC)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C39H45F3N8O3/c1-4-32-18-35-30(16-33(21-43-35)53-38-26(3)19-45-50-25-29(17-36(38)50)31-20-44-48(23-31)12-13-51)24-49(32)37(52)15-27-6-7-28(34(14-27)39(40,41)42)22-47-10-8-46(5-2)9-11-47/h6-7,14,16-17,19-21,23,25,32,51H,4-5,8-13,15,18,22,24H2,1-3H3
InChIKeyFNXJSQBXOVGBSY-UHFFFAOYSA-N
MW730.84 g/mol
LogP5.75
Rot. Bonds11

About 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158089407) has the molecular formula C39H45F3N8O3 and a molecular weight of 730.84 g/mol. Its IUPAC name is 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID158089407
Molecular FormulaC39H45F3N8O3
Molecular Weight730.84 g/mol
Exact Mass730.36
IUPAC Name1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCCC1Cc2ncc(Oc3c(C)cnn4cc(-c5cnn(CCO)c5)cc34)cc2CN1C(=O)Cc1ccc(CN2CCN(CC)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C39H45F3N8O3/c1-4-32-18-35-30(16-33(21-43-35)53-38-26(3)19-45-50-25-29(17-36(38)50)31-20-44-48(23-31)12-13-51)24-49(32)37(52)15-27-6-7-28(34(14-27)39(40,41)42)22-47-10-8-46(5-2)9-11-47/h6-7,14,16-17,19-21,23,25,32,51H,4-5,8-13,15,18,22,24H2,1-3H3
InChIKeyFNXJSQBXOVGBSY-UHFFFAOYSA-N
XLogP5.75
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.84
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 158089407) is 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CCC1Cc2ncc(Oc3c(C)cnn4cc(-c5cnn(CCO)c5)cc34)cc2CN1C(=O)Cc1ccc(CN2CCN(CC)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FNXJSQBXOVGBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N8O3/c1-4-32-18-35-30(16-33(21-43-35)53-38-26(3)19-45-50-25-29(17-36(38)50)31-20-44-48(23-31)12-13-51)24-49(32)37(52)15-27-6-7-28(34(14-27)39(40,41)42)22-47-10-8-46(5-2)9-11-47/h6-7,14,16-17,19-21,23,25,32,51H,4-5,8-13,15,18,22,24H2,1-3H3.
What are the key properties of 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 730.84 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-ethyl-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158089407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).