1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea

C32H36FN7O2 — CID 146550168

About 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea

1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 146550168) has the molecular formula C32H36FN7O2 and a molecular weight of 569.69 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 146550168
• Molecular Formula: C32H36FN7O2
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.29
• IUPAC Name: 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc4c(c3)CN(C)C4)nn2-c2ccccc2)C(c2cccc(F)c2)C1
• InChI: InChI=1S/C32H36FN7O2/c1-21-30(23-14-24-17-38(2)19-28(24)34-16-23)37-40(26-10-5-4-6-11-26)31(21)36-32(41)35-29-20-39(12-13-42-3)18-27(29)22-8-7-9-25(33)15-22/h4-11,14-16,27,29H,12-13,17-20H2,1-3H3,(H2,35,36,41)
• InChIKey: WYNGWEXUSOYWKW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea (CID 146550168) is 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc4c(c3)CN(C)C4)nn2-c2ccccc2)C(c2cccc(F)c2)C1.

What is the InChIKey of 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is WYNGWEXUSOYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O2/c1-21-30(23-14-24-17-38(2)19-28(24)34-16-23)37-40(26-10-5-4-6-11-26)31(21)36-32(41)35-29-20-39(12-13-42-3)18-27(29)22-8-7-9-25(33)15-22/h4-11,14-16,27,29H,12-13,17-20H2,1-3H3,(H2,35,36,41).

What are the key properties of 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?

1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 569.69 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 146550168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).