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

C30H36F2N6O3 — CID 118128450

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

1-[5-(1-acetylpyrrolidin-2-yl)-4-methyl-2-phenylpyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 118128450) has the molecular formula C30H36F2N6O3 and a molecular weight of 566.65 g/mol. Its IUPAC name is 1-[5-(1-acetylpyrrolidin-2-yl)-4-methyl-2-phenylpyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[5-(1-acetylpyrrolidin-2-yl)-4-methyl-2-phenylpyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 118128450
• Molecular Formula: C30H36F2N6O3
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.28
• IUPAC Name: 1-[5-(1-acetylpyrrolidin-2-yl)-4-methyl-2-phenylpyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CCCN3C(C)=O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C30H36F2N6O3/c1-19-28(27-10-7-13-37(27)20(2)39)35-38(22-8-5-4-6-9-22)29(19)34-30(40)33-26-18-36(14-15-41-3)17-23(26)21-11-12-24(31)25(32)16-21/h4-6,8-9,11-12,16,23,26-27H,7,10,13-15,17-18H2,1-3H3,(H2,33,34,40)/t23-,26+,27?/m0/s1
• InChIKey: KPIIMYDETWCGLY-SQBRYUAOSA-N
• XLogP: 4.38
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-(1-acetylpyrrolidin-2-yl)-4-methyl-2-phenylpyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 118128450) is 1-[5-(1-acetylpyrrolidin-2-yl)-4-methyl-2-phenylpyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-[5-(1-acetylpyrrolidin-2-yl)-4-methyl-2-phenylpyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CCCN3C(C)=O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

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

The InChIKey is KPIIMYDETWCGLY-SQBRYUAOSA-N. The full InChI is InChI=1S/C30H36F2N6O3/c1-19-28(27-10-7-13-37(27)20(2)39)35-38(22-8-5-4-6-9-22)29(19)34-30(40)33-26-18-36(14-15-41-3)17-23(26)21-11-12-24(31)25(32)16-21/h4-6,8-9,11-12,16,23,26-27H,7,10,13-15,17-18H2,1-3H3,(H2,33,34,40)/t23-,26+,27?/m0/s1.

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

1-[5-(1-acetylpyrrolidin-2-yl)-4-methyl-2-phenylpyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 566.65 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-acetylpyrrolidin-2-yl)-4-methyl-2-phenylpyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 118128450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).