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

C31H32F2N6O3 — CID 146550162

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

1-[4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 146550162) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 1-[4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 146550162
• Molecular Formula: C31H32F2N6O3
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: 1-[4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc4c(c3)COC4)nn2-c2ccccc2)C(c2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C31H32F2N6O3/c1-19-29(21-10-22-17-42-18-28(22)34-14-21)37-39(25-6-4-3-5-7-25)30(19)36-31(40)35-27-16-38(8-9-41-2)15-26(27)20-11-23(32)13-24(33)12-20/h3-7,10-14,26-27H,8-9,15-18H2,1-2H3,(H2,35,36,40)
• InChIKey: SLRYRTLWBMNLSZ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 93.54 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	574.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 146550162) is 1-[4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc4c(c3)COC4)nn2-c2ccccc2)C(c2cc(F)cc(F)c2)C1.

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

The InChIKey is SLRYRTLWBMNLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-19-29(21-10-22-17-42-18-28(22)34-14-21)37-39(25-6-4-3-5-7-25)30(19)36-31(40)35-27-16-38(8-9-41-2)15-26(27)20-11-23(32)13-24(33)12-20/h3-7,10-14,26-27H,8-9,15-18H2,1-2H3,(H2,35,36,40).

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

1-[4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 574.63 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 146550162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).