1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C32H33F2N7O3 — CID 145013507

About 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 145013507) has the molecular formula C32H33F2N7O3 and a molecular weight of 601.66 g/mol. Its IUPAC name is 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 145013507
• Molecular Formula: C32H33F2N7O3
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.26
• IUPAC Name: 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@]1(C)CN(Cc2ccc(CO)o2)C[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C32H33F2N7O3/c1-20-29(22-14-35-39(3)15-22)38-41(23-7-5-4-6-8-23)30(20)36-31(43)37-32(2)19-40(16-24-10-11-25(18-42)44-24)17-26(32)21-9-12-27(33)28(34)13-21/h4-15,26,42H,16-19H2,1-3H3,(H2,36,37,43)/t26-,32-/m0/s1
• InChIKey: QDYDYWOYUFRMPL-IEWVHIKDSA-N
• XLogP: 5.12
• TPSA: 113.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 145013507) is 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@]1(C)CN(Cc2ccc(CO)o2)C[C@H]1c1ccc(F)c(F)c1.

What is the InChIKey of 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is QDYDYWOYUFRMPL-IEWVHIKDSA-N. The full InChI is InChI=1S/C32H33F2N7O3/c1-20-29(22-14-35-39(3)15-22)38-41(23-7-5-4-6-8-23)30(20)36-31(43)37-32(2)19-40(16-24-10-11-25(18-42)44-24)17-26(32)21-9-12-27(33)28(34)13-21/h4-15,26,42H,16-19H2,1-3H3,(H2,36,37,43)/t26-,32-/m0/s1.

What are the key properties of 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 601.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 145013507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).