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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one

C35H39F3N6O3 — CID 157317552

IUPAC1-[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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one
SMILESCCC(=O)c1cc2c(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5CCN(C)CC5)c(C(F)(F)F)c3)C[C@@H]4CC)ccnn2c1
InChIInChI=1S/C35H39F3N6O3/c1-4-24-20-43(33(46)15-23-6-7-25(29(14-23)35(36,37)38)19-42-12-10-41(3)11-13-42)21-27-16-28(18-39-34(24)27)47-32-8-9-40-44-22-26(17-30(32)44)31(45)5-2/h6-9,14,16-18,22,24H,4-5,10-13,15,19-21H2,1-3H3/t24-/m0/s1
InChIKeyBDUAPWWSIXRCQO-DEOSSOPVSA-N
MW648.73 g/mol
LogP5.96
Rot. Bonds9

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]pyrrolo[1,2-b]pyridazin-6-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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one (PubChem CID 157317552) 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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one
PubChem CID157317552
Molecular FormulaC35H39F3N6O3
Molecular Weight648.73 g/mol
Exact Mass648.30
IUPAC Name1-[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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one
SMILESCCC(=O)c1cc2c(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5CCN(C)CC5)c(C(F)(F)F)c3)C[C@@H]4CC)ccnn2c1
InChIInChI=1S/C35H39F3N6O3/c1-4-24-20-43(33(46)15-23-6-7-25(29(14-23)35(36,37)38)19-42-12-10-41(3)11-13-42)21-27-16-28(18-39-34(24)27)47-32-8-9-40-44-22-26(17-30(32)44)31(45)5-2/h6-9,14,16-18,22,24H,4-5,10-13,15,19-21H2,1-3H3/t24-/m0/s1
InChIKeyBDUAPWWSIXRCQO-DEOSSOPVSA-N
XLogP5.96
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one with MolForge

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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]pyrrolo[1,2-b]pyridazin-6-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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one (CID 157317552) 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]pyrrolo[1,2-b]pyridazin-6-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]pyrrolo[1,2-b]pyridazin-6-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]pyrrolo[1,2-b]pyridazin-6-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)ccnn2c1.
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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one?
The InChIKey is BDUAPWWSIXRCQO-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-4-24-20-43(33(46)15-23-6-7-25(29(14-23)35(36,37)38)19-42-12-10-41(3)11-13-42)21-27-16-28(18-39-34(24)27)47-32-8-9-40-44-22-26(17-30(32)44)31(45)5-2/h6-9,14,16-18,22,24H,4-5,10-13,15,19-21H2,1-3H3/t24-/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]pyrrolo[1,2-b]pyridazin-6-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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one has a molecular weight of 648.73 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 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]pyrrolo[1,2-b]pyridazin-6-yl]propan-1-one is sourced from PubChem (CID 157317552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).