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

C27H27F4N7O3 — CID 71040997

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

1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea (PubChem CID 71040997) has the molecular formula C27H27F4N7O3 and a molecular weight of 573.55 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea
• PubChem CID: 71040997
• Molecular Formula: C27H27F4N7O3
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.21
• IUPAC Name: 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3nc(C(F)(F)F)no3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C27H27F4N7O3/c1-16-22(24-34-25(36-41-24)27(29,30)31)35-38(19-6-4-3-5-7-19)23(16)33-26(39)32-21-15-37(12-13-40-2)14-20(21)17-8-10-18(28)11-9-17/h3-11,20-21H,12-15H2,1-2H3,(H2,32,33,39)/t20-,21+/m0/s1
• InChIKey: IFMFZLOFCLZPKV-LEWJYISDSA-N
• XLogP: 4.62
• TPSA: 110.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea (CID 71040997) is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea.

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

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

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

The InChIKey is IFMFZLOFCLZPKV-LEWJYISDSA-N. The full InChI is InChI=1S/C27H27F4N7O3/c1-16-22(24-34-25(36-41-24)27(29,30)31)35-38(19-6-4-3-5-7-19)23(16)33-26(39)32-21-15-37(12-13-40-2)14-20(21)17-8-10-18(28)11-9-17/h3-11,20-21H,12-15H2,1-2H3,(H2,32,33,39)/t20-,21+/m0/s1.

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

1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea has a molecular weight of 573.55 g/mol, XLogP of 4.62, 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-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pyrazol-5-yl]urea is sourced from PubChem (CID 71040997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).