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

C29H33F2N7O2 — CID 71040981

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 71040981) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 71040981
• Molecular Formula: C29H33F2N7O2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.27
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(C)nn3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C29H33F2N7O2/c1-18-14-26(36(3)34-18)27-19(2)28(38(35-27)21-8-6-5-7-9-21)33-29(39)32-25-17-37(12-13-40-4)16-22(25)20-10-11-23(30)24(31)15-20/h5-11,14-15,22,25H,12-13,16-17H2,1-4H3,(H2,32,33,39)/t22-,25+/m0/s1
• InChIKey: WJBOUUXSRPCAOM-WIOPSUGQSA-N
• XLogP: 4.40
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 71040981) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-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-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cc(C)nn3C)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-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is WJBOUUXSRPCAOM-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-18-14-26(36(3)34-18)27-19(2)28(38(35-27)21-8-6-5-7-9-21)33-29(39)32-25-17-37(12-13-40-4)16-22(25)20-10-11-23(30)24(31)15-20/h5-11,14-15,22,25H,12-13,16-17H2,1-4H3,(H2,32,33,39)/t22-,25+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 549.63 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-(2,5-dimethylpyrazol-3-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71040981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).