1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C31H28F2N8O2 — CID 130359173

About 1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359173) has the molecular formula C31H28F2N8O2 and a molecular weight of 582.62 g/mol. Its IUPAC name is 1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 130359173
• Molecular Formula: C31H28F2N8O2
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.23
• IUPAC Name: 1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-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@@H]1CN(Cc2ccc(C#N)o2)C[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H28F2N8O2/c1-19-29(21-14-35-39(2)15-21)38-41(22-6-4-3-5-7-22)30(19)37-31(42)36-28-18-40(16-24-10-9-23(13-34)43-24)17-25(28)20-8-11-26(32)27(33)12-20/h3-12,14-15,25,28H,16-18H2,1-2H3,(H2,36,37,42)/t25-,28+/m0/s1
• InChIKey: YNNDAMCGRPDSBI-LBNVMWSVSA-N
• XLogP: 5.11
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359173) is 1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-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@@H]1CN(Cc2ccc(C#N)o2)C[C@H]1c1ccc(F)c(F)c1.

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

The InChIKey is YNNDAMCGRPDSBI-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H28F2N8O2/c1-19-29(21-14-35-39(2)15-21)38-41(22-6-4-3-5-7-22)30(19)37-31(42)36-28-18-40(16-24-10-9-23(13-34)43-24)17-25(28)20-8-11-26(32)27(33)12-20/h3-12,14-15,25,28H,16-18H2,1-2H3,(H2,36,37,42)/t25-,28+/m0/s1.

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

1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 582.62 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).