1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one

C33H36F3N7O3 — CID 158438652

IUPAC1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one
SMILESCCC(=O)c1cn2nccc(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5CCNCC5)c(C(F)(F)F)c3)C[C@@H]4CC)c2n1
InChIInChI=1S/C33H36F3N7O3/c1-3-22-18-42(30(45)14-21-5-6-23(26(13-21)33(34,35)36)17-41-11-9-37-10-12-41)19-24-15-25(16-38-31(22)24)46-29-7-8-39-43-20-27(28(44)4-2)40-32(29)43/h5-8,13,15-16,20,22,37H,3-4,9-12,14,17-19H2,1-2H3/t22-/m0/s1
InChIKeyHCNSIVNQIVQATA-QFIPXVFZSA-N
MW635.69 g/mol
LogP5.01
Rot. Bonds9

About 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one

1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one (PubChem CID 158438652) has the molecular formula C33H36F3N7O3 and a molecular weight of 635.69 g/mol. Its IUPAC name is 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one
PubChem CID158438652
Molecular FormulaC33H36F3N7O3
Molecular Weight635.69 g/mol
Exact Mass635.28
IUPAC Name1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one
SMILESCCC(=O)c1cn2nccc(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5CCNCC5)c(C(F)(F)F)c3)C[C@@H]4CC)c2n1
InChIInChI=1S/C33H36F3N7O3/c1-3-22-18-42(30(45)14-21-5-6-23(26(13-21)33(34,35)36)17-41-11-9-37-10-12-41)19-24-15-25(16-38-31(22)24)46-29-7-8-39-43-20-27(28(44)4-2)40-32(29)43/h5-8,13,15-16,20,22,37H,3-4,9-12,14,17-19H2,1-2H3/t22-/m0/s1
InChIKeyHCNSIVNQIVQATA-QFIPXVFZSA-N
XLogP5.01
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one with MolForge

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Related Compounds

1-[4-methoxy-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[5-(2-pyridyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethane-1,2-dione
CID 44555601
1-(7-(3-(1,1-difluoroethyl)-1H-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(5-(pyridin-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)ethane-1,2-dione
CID 44555792
US11155557, Example 3
CID 135191775
N-ethyl-5-[2-methyl-8-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156012014
N-ethyl-5-[2-methyl-8-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156013916
5-[8-[(2,4-dimethylphenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-N-ethylpyridine-2-carboxamide;hydrochloride
CID 156014550
N-ethyl-5-[2-methyl-8-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156015875
N-ethyl-5-[2-methyl-8-[(2,4,6-trimethylphenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156020299
5-[3-[[(7-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one
CID 57691139
US11440913, Example 334
CID 155074128
US11440913, Example 65
CID 155074241
US11440913, Example 336
CID 155074358

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one?
The IUPAC name of 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one (CID 158438652) is 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one.
What is the SMILES notation for 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one?
The canonical SMILES for 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one is CCC(=O)c1cn2nccc(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5CCNCC5)c(C(F)(F)F)c3)C[C@@H]4CC)c2n1.
What is the InChIKey of 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one?
The InChIKey is HCNSIVNQIVQATA-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H36F3N7O3/c1-3-22-18-42(30(45)14-21-5-6-23(26(13-21)33(34,35)36)17-41-11-9-37-10-12-41)19-24-15-25(16-38-31(22)24)46-29-7-8-39-43-20-27(28(44)4-2)40-32(29)43/h5-8,13,15-16,20,22,37H,3-4,9-12,14,17-19H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one?
1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one has a molecular weight of 635.69 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[(8S)-8-ethyl-6-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]imidazo[1,2-b]pyridazin-2-yl]propan-1-one is sourced from PubChem (CID 158438652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).