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

C30H27F5N6O6S — CID 137091701

IUPAC3-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
SMILESCCCOc1ccc(-c2ncc(C(C(=O)OCCCOS(=O)O)N3Cc4[nH]c(-c5cccc(F)c5F)nc4C=N3)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C30H27F5N6O6S/c1-2-9-45-18-7-8-19(21(12-18)30(33,34)35)27-36-13-17(14-37-27)26(29(42)46-10-4-11-47-48(43)44)41-16-24-23(15-38-41)39-28(40-24)20-5-3-6-22(31)25(20)32/h3,5-8,12-15,26H,2,4,9-11,16H2,1H3,(H,39,40)(H,43,44)
InChIKeyADAKKKUKZIPNPY-UHFFFAOYSA-N
MW694.64 g/mol
LogP5.60
Rot. Bonds13

About 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

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 (PubChem CID 137091701) has the molecular formula C30H27F5N6O6S and a molecular weight of 694.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID137091701
Molecular FormulaC30H27F5N6O6S
Molecular Weight694.64 g/mol
Exact Mass694.16
IUPAC Name3-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
SMILESCCCOc1ccc(-c2ncc(C(C(=O)OCCCOS(=O)O)N3Cc4[nH]c(-c5cccc(F)c5F)nc4C=N3)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C30H27F5N6O6S/c1-2-9-45-18-7-8-19(21(12-18)30(33,34)35)27-36-13-17(14-37-27)26(29(42)46-10-4-11-47-48(43)44)41-16-24-23(15-38-41)39-28(40-24)20-5-3-6-22(31)25(20)32/h3,5-8,12-15,26H,2,4,9-11,16H2,1H3,(H,39,40)(H,43,44)
InChIKeyADAKKKUKZIPNPY-UHFFFAOYSA-N
XLogP5.60
TPSA152.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(-c2ncc(C(C(=O)OCCCOS(=O)O)N3Cc4[nH]c(-c5cccc(F)c5F)nc4C=N3)cn2)c(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is ADAKKKUKZIPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N6O6S/c1-2-9-45-18-7-8-19(21(12-18)30(33,34)35)27-36-13-17(14-37-27)26(29(42)46-10-4-11-47-48(43)44)41-16-24-23(15-38-41)39-28(40-24)20-5-3-6-22(31)25(20)32/h3,5-8,12-15,26H,2,4,9-11,16H2,1H3,(H,39,40)(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 694.64 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137091701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).