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

C27H29F2N7O3 — CID 118150170

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

1-[3-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 118150170) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is 1-[3-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 118150170
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-[3-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(CF)no3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C27H29F2N7O3/c1-17-24(26-31-23(14-28)34-39-26)33-36(20-6-4-3-5-7-20)25(17)32-27(37)30-22-16-35(12-13-38-2)15-21(22)18-8-10-19(29)11-9-18/h3-11,21-22H,12-16H2,1-2H3,(H2,30,32,37)/t21-,22+/m0/s1
• InChIKey: AQZBFWRTVIXHEE-FCHUYYIVSA-N
• XLogP: 4.08
• TPSA: 110.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 118150170) is 1-[3-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-[3-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(CF)no3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.

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

The InChIKey is AQZBFWRTVIXHEE-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-17-24(26-31-23(14-28)34-39-26)33-36(20-6-4-3-5-7-20)25(17)32-27(37)30-22-16-35(12-13-38-2)15-21(22)18-8-10-19(29)11-9-18/h3-11,21-22H,12-16H2,1-2H3,(H2,30,32,37)/t21-,22+/m0/s1.

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

1-[3-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 537.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(fluoromethyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 118150170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).