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

C26H26ClF2N7O3 — CID 71041420

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

1-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041420) has the molecular formula C26H26ClF2N7O3 and a molecular weight of 557.99 g/mol. Its IUPAC name is 1-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71041420
• Molecular Formula: C26H26ClF2N7O3
• Molecular Weight: 557.99 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(Cl)c(-c3nc(C)no3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C26H26ClF2N7O3/c1-15-30-25(39-34-15)23-22(27)24(36(33-23)17-6-4-3-5-7-17)32-26(37)31-21-14-35(10-11-38-2)13-18(21)16-8-9-19(28)20(29)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,31,32,37)/t18-,21+/m0/s1
• InChIKey: JFKXDZBUMZFRBK-GHTZIAJQSA-N
• XLogP: 4.40
• 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	557.99
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041420) is 1-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(Cl)c(-c3nc(C)no3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

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

The InChIKey is JFKXDZBUMZFRBK-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H26ClF2N7O3/c1-15-30-25(39-34-15)23-22(27)24(36(33-23)17-6-4-3-5-7-17)32-26(37)31-21-14-35(10-11-38-2)13-18(21)16-8-9-19(28)20(29)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,31,32,37)/t18-,21+/m0/s1.

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

1-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 557.99 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).