[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone

C21H22ClFN4O — CID 7626819

IUPAC[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(Cl)c12
InChIInChI=1S/C21H22ClFN4O/c1-12-8-13(2)11-26(10-12)21(28)17-9-24-20-18(19(17)22)14(3)25-27(20)16-6-4-15(23)5-7-16/h4-7,9,12-13H,8,10-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyKKNXHOZNFIOYRR-CHWSQXEVSA-N
MW400.89 g/mol
LogP4.64
Rot. Bonds2

About [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone

[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 7626819) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID7626819
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC Name[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(Cl)c12
InChIInChI=1S/C21H22ClFN4O/c1-12-8-13(2)11-26(10-12)21(28)17-9-24-20-18(19(17)22)14(3)25-27(20)16-6-4-15(23)5-7-16/h4-7,9,12-13H,8,10-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyKKNXHOZNFIOYRR-CHWSQXEVSA-N
XLogP4.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone (CID 7626819) is [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone is Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(Cl)c12.
What is the InChIKey of [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is KKNXHOZNFIOYRR-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c1-12-8-13(2)11-26(10-12)21(28)17-9-24-20-18(19(17)22)14(3)25-27(20)16-6-4-15(23)5-7-16/h4-7,9,12-13H,8,10-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 400.89 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 7626819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).