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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide

C35H40F3N7O3 — CID 159304650

IUPAC4-[[(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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnn4cc(C(=O)N(C)C)cc34)cnc21
InChIInChI=1S/C35H40F3N7O3/c1-5-24-20-44(32(46)15-23-6-7-25(29(14-23)35(36,37)38)19-43-12-10-42(4)11-13-43)21-26-16-28(18-39-33(24)26)48-31-8-9-40-45-22-27(17-30(31)45)34(47)41(2)3/h6-9,14,16-18,22,24H,5,10-13,15,19-21H2,1-4H3/t24-/m0/s1
InChIKeyLBTOMKCEVGKIOE-DEOSSOPVSA-N
MW663.75 g/mol
LogP5.07
Rot. Bonds8

About 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide

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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide (PubChem CID 159304650) has the molecular formula C35H40F3N7O3 and a molecular weight of 663.75 g/mol. Its IUPAC name is 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

Compound Name4-[[(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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide
PubChem CID159304650
Molecular FormulaC35H40F3N7O3
Molecular Weight663.75 g/mol
Exact Mass663.31
IUPAC Name4-[[(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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnn4cc(C(=O)N(C)C)cc34)cnc21
InChIInChI=1S/C35H40F3N7O3/c1-5-24-20-44(32(46)15-23-6-7-25(29(14-23)35(36,37)38)19-43-12-10-42(4)11-13-43)21-26-16-28(18-39-33(24)26)48-31-8-9-40-45-22-27(17-30(31)45)34(47)41(2)3/h6-9,14,16-18,22,24H,5,10-13,15,19-21H2,1-4H3/t24-/m0/s1
InChIKeyLBTOMKCEVGKIOE-DEOSSOPVSA-N
XLogP5.07
TPSA86.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide?
The IUPAC name of 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide (CID 159304650) is 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide.
What is the SMILES notation for 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide?
The canonical SMILES for 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide is CC[C@H]1CN(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnn4cc(C(=O)N(C)C)cc34)cnc21.
What is the InChIKey of 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide?
The InChIKey is LBTOMKCEVGKIOE-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H40F3N7O3/c1-5-24-20-44(32(46)15-23-6-7-25(29(14-23)35(36,37)38)19-43-12-10-42(4)11-13-43)21-26-16-28(18-39-33(24)26)48-31-8-9-40-45-22-27(17-30(31)45)34(47)41(2)3/h6-9,14,16-18,22,24H,5,10-13,15,19-21H2,1-4H3/t24-/m0/s1.
What are the key properties of 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide?
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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 663.75 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N,N-dimethylpyrrolo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 159304650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).