N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C28H27FN6O2 — CID 19505956

About N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19505956) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• PubChem CID: 19505956
• Molecular Formula: C28H27FN6O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• SMILES: COc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)cc1
• InChI: InChI=1S/C28H27FN6O2/c1-17-26-24(21-7-11-23(37-4)12-8-21)13-14-30-28(26)35(32-17)16-25(36)31-27-18(2)33-34(19(27)3)15-20-5-9-22(29)10-6-20/h5-14H,15-16H2,1-4H3,(H,31,36)
• InChIKey: AORTZEWNOSNKNQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19505956) is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is COc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)cc1.

What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The InChIKey is AORTZEWNOSNKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-17-26-24(21-7-11-23(37-4)12-8-21)13-14-30-28(26)35(32-17)16-25(36)31-27-18(2)33-34(19(27)3)15-20-5-9-22(29)10-6-20/h5-14H,15-16H2,1-4H3,(H,31,36).

What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 498.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19505956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).