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

C27H29F2N7O3 — CID 71041114

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041114) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 71041114
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nnc(C)o3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C27H29F2N7O3/c1-16-24(26-33-32-17(2)39-26)34-36(19-7-5-4-6-8-19)25(16)31-27(37)30-23-15-35(11-12-38-3)14-20(23)18-9-10-21(28)22(29)13-18/h4-10,13,20,23H,11-12,14-15H2,1-3H3,(H2,30,31,37)/t20-,23+/m0/s1
• InChIKey: JGAPPBWYRWUTES-NZQKXSOJSA-N
• XLogP: 4.05
• TPSA: 110.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea (CID 71041114) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nnc(C)o3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

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

The InChIKey is JGAPPBWYRWUTES-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-16-24(26-33-32-17(2)39-26)34-36(19-7-5-4-6-8-19)25(16)31-27(37)30-23-15-35(11-12-38-3)14-20(23)18-9-10-21(28)22(29)13-18/h4-10,13,20,23H,11-12,14-15H2,1-3H3,(H2,30,31,37)/t20-,23+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 537.57 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).