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

C29H32F2N6O2S — CID 118128643

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 118128643) has the molecular formula C29H32F2N6O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 118128643
• Molecular Formula: C29H32F2N6O2S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.23
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3sc(C)nc3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C29H32F2N6O2S/c1-17-26(27-18(2)32-19(3)40-27)35-37(21-8-6-5-7-9-21)28(17)34-29(38)33-25-16-36(12-13-39-4)15-22(25)20-10-11-23(30)24(31)14-20/h5-11,14,22,25H,12-13,15-16H2,1-4H3,(H2,33,34,38)/t22-,25+/m0/s1
• InChIKey: OAXGLHSARLYYOE-WIOPSUGQSA-N
• XLogP: 5.44
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	5.44
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-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 118128643) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3sc(C)nc3C)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-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is OAXGLHSARLYYOE-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H32F2N6O2S/c1-17-26(27-18(2)32-19(3)40-27)35-37(21-8-6-5-7-9-21)28(17)34-29(38)33-25-16-36(12-13-39-4)15-22(25)20-10-11-23(30)24(31)14-20/h5-11,14,22,25H,12-13,15-16H2,1-4H3,(H2,33,34,38)/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-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 566.68 g/mol, XLogP of 5.44, 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-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 118128643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).