[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone

C20H24BrN3O2 — CID 97223366

IUPAC[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3CCC[C@H]4COCC[C@@H]43)cc2)c(C)c1Br
InChIInChI=1S/C20H24BrN3O2/c1-13-19(21)14(2)24(22-13)17-7-5-15(6-8-17)20(25)23-10-3-4-16-12-26-11-9-18(16)23/h5-8,16,18H,3-4,9-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyOZWTZJVXJCMKOK-WMZOPIPTSA-N
MW418.34 g/mol
LogP3.89
Rot. Bonds2

About [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone

[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone (PubChem CID 97223366) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
PubChem CID97223366
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3CCC[C@H]4COCC[C@@H]43)cc2)c(C)c1Br
InChIInChI=1S/C20H24BrN3O2/c1-13-19(21)14(2)24(22-13)17-7-5-15(6-8-17)20(25)23-10-3-4-16-12-26-11-9-18(16)23/h5-8,16,18H,3-4,9-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyOZWTZJVXJCMKOK-WMZOPIPTSA-N
XLogP3.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 119473019
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CID 119412812
3-[1-[4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 166258848
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 124611970
4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 129470732
[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18287222
[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
CID 171359325
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone
CID 44763728
3-[1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119182475
[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 129491176
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447461

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone (CID 97223366) is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone is Cc1nn(-c2ccc(C(=O)N3CCC[C@H]4COCC[C@@H]43)cc2)c(C)c1Br.
What is the InChIKey of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The InChIKey is OZWTZJVXJCMKOK-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-13-19(21)14(2)24(22-13)17-7-5-15(6-8-17)20(25)23-10-3-4-16-12-26-11-9-18(16)23/h5-8,16,18H,3-4,9-12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone?
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone has a molecular weight of 418.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 97223366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).