1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone

C21H21F5N4O2 — CID 178180930

IUPAC1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone
SMILESCC(=O)C1CN[C@H]2CCN(c3cc(C(F)F)c(-c4ccc(C(F)(F)F)cc4O)nn3)[C@H]2C1
InChIInChI=1S/C21H21F5N4O2/c1-10(31)11-6-16-15(27-9-11)4-5-30(16)18-8-14(20(22)23)19(29-28-18)13-3-2-12(7-17(13)32)21(24,25)26/h2-3,7-8,11,15-16,20,27,32H,4-6,9H2,1H3/t11?,15-,16-/m0/s1
InChIKeyGOIAKEIZNKVFML-BPWRPNSKSA-N
MW456.42 g/mol
LogP3.95
Rot. Bonds4

About 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone

1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone (PubChem CID 178180930) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone
PubChem CID178180930
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone
SMILESCC(=O)C1CN[C@H]2CCN(c3cc(C(F)F)c(-c4ccc(C(F)(F)F)cc4O)nn3)[C@H]2C1
InChIInChI=1S/C21H21F5N4O2/c1-10(31)11-6-16-15(27-9-11)4-5-30(16)18-8-14(20(22)23)19(29-28-18)13-3-2-12(7-17(13)32)21(24,25)26/h2-3,7-8,11,15-16,20,27,32H,4-6,9H2,1H3/t11?,15-,16-/m0/s1
InChIKeyGOIAKEIZNKVFML-BPWRPNSKSA-N
XLogP3.95
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone with MolForge

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Related Compounds

2-[6-[(3aR,7aS)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178180924
2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol
CID 178180931
2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166152944
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide
CID 170259914
(3S,3aS,6aR)-1-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-ol
CID 171553491
2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763656
3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
CID 171826626
2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 170227299
trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
CID 171763651
2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837872
2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852374

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone (CID 178180930) is 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone is CC(=O)C1CN[C@H]2CCN(c3cc(C(F)F)c(-c4ccc(C(F)(F)F)cc4O)nn3)[C@H]2C1.
What is the InChIKey of 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone?
The InChIKey is GOIAKEIZNKVFML-BPWRPNSKSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c1-10(31)11-6-16-15(27-9-11)4-5-30(16)18-8-14(20(22)23)19(29-28-18)13-3-2-12(7-17(13)32)21(24,25)26/h2-3,7-8,11,15-16,20,27,32H,4-6,9H2,1H3/t11?,15-,16-/m0/s1.
What are the key properties of 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone?
1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone has a molecular weight of 456.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 178180930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).