[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone

C27H28N4O — CID 92665368

IUPAC[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([C@@H]2CCN(C(=O)c3cc(C)nc4c3c(C)nn4-c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C27H28N4O/c1-17-5-9-21(10-6-17)22-13-14-30(16-22)27(32)24-15-19(3)28-26-25(24)20(4)29-31(26)23-11-7-18(2)8-12-23/h5-12,15,22H,13-14,16H2,1-4H3/t22-/m1/s1
InChIKeyVYVSGQHKDHCCKB-JOCHJYFZSA-N
MW424.55 g/mol
LogP5.28
Rot. Bonds3

About [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone

[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 92665368) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID92665368
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([C@@H]2CCN(C(=O)c3cc(C)nc4c3c(C)nn4-c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C27H28N4O/c1-17-5-9-21(10-6-17)22-13-14-30(16-22)27(32)24-15-19(3)28-26-25(24)20(4)29-31(26)23-11-7-18(2)8-12-23/h5-12,15,22H,13-14,16H2,1-4H3/t22-/m1/s1
InChIKeyVYVSGQHKDHCCKB-JOCHJYFZSA-N
XLogP5.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 20927958
(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 92665225
[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 20901421
[(3R)-3-hydroxypyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 111561787
[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331641
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95331642
[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 20863971
(3R,4R)-4-hydroxy-1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 165423721
(1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 35522197
3,6-dimethyl-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927948
[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51854350
(1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-(4-methylpiperidin-1-yl)methanone
CID 35533542

Frequently Asked Questions

What is the IUPAC name of [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone (CID 92665368) is [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone is Cc1ccc([C@@H]2CCN(C(=O)c3cc(C)nc4c3c(C)nn4-c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is VYVSGQHKDHCCKB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28N4O/c1-17-5-9-21(10-6-17)22-13-14-30(16-22)27(32)24-15-19(3)28-26-25(24)20(4)29-31(26)23-11-7-18(2)8-12-23/h5-12,15,22H,13-14,16H2,1-4H3/t22-/m1/s1.
What are the key properties of [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone?
[3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 424.55 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92665368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).