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

C20H23F3N4O — CID 178180924

IUPAC2-[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
SMILESCc1cc(N2CC[C@H]3NCC(C)C[C@@H]32)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C20H23F3N4O/c1-11-7-16-15(24-10-11)5-6-27(16)18-8-12(2)19(26-25-18)14-4-3-13(9-17(14)28)20(21,22)23/h3-4,8-9,11,15-16,24,28H,5-7,10H2,1-2H3/t11?,15-,16+/m1/s1
InChIKeyVAEVASXMPYPLAO-ZNQYIGRYSA-N
MW392.43 g/mol
LogP3.75
Rot. Bonds2

About 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

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 (PubChem CID 178180924) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID178180924
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name2-[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
SMILESCc1cc(N2CC[C@H]3NCC(C)C[C@@H]32)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C20H23F3N4O/c1-11-7-16-15(24-10-11)5-6-27(16)18-8-12(2)19(26-25-18)14-4-3-13(9-17(14)28)20(21,22)23/h3-4,8-9,11,15-16,24,28H,5-7,10H2,1-2H3/t11?,15-,16+/m1/s1
InChIKeyVAEVASXMPYPLAO-ZNQYIGRYSA-N
XLogP3.75
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
CID 174116617
CID 174116617
(2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-N,N-dimethylpiperidine-2-carboxamide
CID 178140716
2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 170227299
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-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
(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-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838036
(4-amino-4-oxobutyl) (2S,5R)-5-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140973
2-[8-methyl-4-[[(3R)-piperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852420

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CC[C@H]3NCC(C)C[C@@H]32)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 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?
The InChIKey is VAEVASXMPYPLAO-ZNQYIGRYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-11-7-16-15(24-10-11)5-6-27(16)18-8-12(2)19(26-25-18)14-4-3-13(9-17(14)28)20(21,22)23/h3-4,8-9,11,15-16,24,28H,5-7,10H2,1-2H3/t11?,15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 392.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178180924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).