1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone

C25H25F2N3O6 — CID 171557597

IUPAC1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(C)(F)F)n4)[C@@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C25H25F2N3O6/c1-14(31)15-6-8-16(9-7-15)17-10-11-22(30-29-17)35-12-18-23(32)24(33)19(13-34-18)36-21-5-3-4-20(28-21)25(2,26)27/h3-11,18-19,23-24,32-33H,12-13H2,1-2H3/t18-,19+,23+,24-/m1/s1
InChIKeyKWPPGMPYDDBIGG-RJADORODSA-N
MW501.49 g/mol
LogP2.80
Rot. Bonds8

About 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone

1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone (PubChem CID 171557597) has the molecular formula C25H25F2N3O6 and a molecular weight of 501.49 g/mol. Its IUPAC name is 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone
PubChem CID171557597
Molecular FormulaC25H25F2N3O6
Molecular Weight501.49 g/mol
Exact Mass501.17
IUPAC Name1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(C)(F)F)n4)[C@@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C25H25F2N3O6/c1-14(31)15-6-8-16(9-7-15)17-10-11-22(30-29-17)35-12-18-23(32)24(33)19(13-34-18)36-21-5-3-4-20(28-21)25(2,26)27/h3-11,18-19,23-24,32-33H,12-13H2,1-2H3/t18-,19+,23+,24-/m1/s1
InChIKeyKWPPGMPYDDBIGG-RJADORODSA-N
XLogP2.80
TPSA123.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171556820
6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxylic acid
CID 171557041
(2R,3R,4S,5R,6S)-2-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557082
4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid
CID 171557247
tert-butyl 6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxylate
CID 171557383
methyl 6-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]ethyl]pyridazine-3-carboxylate
CID 171557405
(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[6-(1-hydroxyethenyl)pyridazin-3-yl]phenoxy]methyl]oxane-4-carbaldehyde
CID 171557554
4-[6-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazin-3-yl]benzoic acid
CID 171558173
4-[4-[(3,4-Dihydroxyoxan-2-yl)methoxy]phenyl]benzoic acid;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558175
6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]pyridazine-3-carboxylic acid
CID 171558322
methyl 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoate
CID 171558648
6-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]pyridazine-3-carboxamide
CID 176306997

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone (CID 171557597) is 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(C)(F)F)n4)[C@@H](O)[C@H]3O)nn2)cc1.
What is the InChIKey of 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone?
The InChIKey is KWPPGMPYDDBIGG-RJADORODSA-N. The full InChI is InChI=1S/C25H25F2N3O6/c1-14(31)15-6-8-16(9-7-15)17-10-11-22(30-29-17)35-12-18-23(32)24(33)19(13-34-18)36-21-5-3-4-20(28-21)25(2,26)27/h3-11,18-19,23-24,32-33H,12-13H2,1-2H3/t18-,19+,23+,24-/m1/s1.
What are the key properties of 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone?
1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone has a molecular weight of 501.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[(2R,3R,4S,5S)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methoxy]pyridazin-3-yl]phenyl]ethanone is sourced from PubChem (CID 171557597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).