sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride

C29H26F5N6NaO5 — CID 173040568

IUPACsodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride
SMILESCCCOc1ccc(-c2cc(C(C(=O)NCCC(=O)O)N3Cc4[nH]c(-c5cccc(F)c5F)nc4C=N3)on2)c(C(F)(F)F)c1.[H-].[Na+]
InChIInChI=1S/C29H25F5N6O5.Na.H/c1-2-10-44-15-6-7-16(18(11-15)29(32,33)34)20-12-23(45-39-20)26(28(43)35-9-8-24(41)42)40-14-22-21(13-36-40)37-27(38-22)17-4-3-5-19(30)25(17)31;;/h3-7,11-13,26H,2,8-10,14H2,1H3,(H,35,43)(H,37,38)(H,41,42);;/q;+1;-1
InChIKeyFHTKMOGECDQTKE-UHFFFAOYSA-N
MW656.54 g/mol
LogP2.42
Rot. Bonds11

About sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride

sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride (PubChem CID 173040568) has the molecular formula C29H26F5N6NaO5 and a molecular weight of 656.54 g/mol. Its IUPAC name is sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride.

Molecular Properties

Compound Namesodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride
PubChem CID173040568
Molecular FormulaC29H26F5N6NaO5
Molecular Weight656.54 g/mol
Exact Mass656.18
IUPAC Namesodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride
SMILESCCCOc1ccc(-c2cc(C(C(=O)NCCC(=O)O)N3Cc4[nH]c(-c5cccc(F)c5F)nc4C=N3)on2)c(C(F)(F)F)c1.[H-].[Na+]
InChIInChI=1S/C29H25F5N6O5.Na.H/c1-2-10-44-15-6-7-16(18(11-15)29(32,33)34)20-12-23(45-39-20)26(28(43)35-9-8-24(41)42)40-14-22-21(13-36-40)37-27(38-22)17-4-3-5-19(30)25(17)31;;/h3-7,11-13,26H,2,8-10,14H2,1H3,(H,35,43)(H,37,38)(H,41,42);;/q;+1;-1
InChIKeyFHTKMOGECDQTKE-UHFFFAOYSA-N
XLogP2.42
TPSA145.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.54
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride with MolForge

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Related Compounds

sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 50996809
3-sulfinooxypropyl 2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate
CID 137091701
2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-N-[2-(methoxymethoxy)ethyl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetamide
CID 58164001
sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 173040552
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 86576032
5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46842371
3-[4-[5-[[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-3-yl]phenoxy]pentanoic acid
CID 173111606
propan-2-yl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 123316689
ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 123541333
methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163895
3-methyl-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanamide
CID 67058553
2-(2-methoxyethoxy)ethyl 2-[2-(2,3-difluorophenyl)-1H-imidazo[4,5-c]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 123382655

Frequently Asked Questions

What is the IUPAC name of sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride?
The IUPAC name of sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride (CID 173040568) is sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride.
What is the SMILES notation for sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride?
The canonical SMILES for sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride is CCCOc1ccc(-c2cc(C(C(=O)NCCC(=O)O)N3Cc4[nH]c(-c5cccc(F)c5F)nc4C=N3)on2)c(C(F)(F)F)c1.[H-].[Na+].
What is the InChIKey of sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride?
The InChIKey is FHTKMOGECDQTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N6O5.Na.H/c1-2-10-44-15-6-7-16(18(11-15)29(32,33)34)20-12-23(45-39-20)26(28(43)35-9-8-24(41)42)40-14-22-21(13-36-40)37-27(38-22)17-4-3-5-19(30)25(17)31;;/h3-7,11-13,26H,2,8-10,14H2,1H3,(H,35,43)(H,37,38)(H,41,42);;/q;+1;-1.
What are the key properties of sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride?
sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride has a molecular weight of 656.54 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[2-[2-(2,3-difluorophenyl)-3,4-dihydroimidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydride is sourced from PubChem (CID 173040568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).