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

C28H30F2N6O2S — CID 118128752

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 118128752) has the molecular formula C28H30F2N6O2S and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 118128752
• Molecular Formula: C28H30F2N6O2S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.21
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)s3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C28H30F2N6O2S/c1-17-26(25-14-31-18(2)39-25)34-36(20-7-5-4-6-8-20)27(17)33-28(37)32-24-16-35(11-12-38-3)15-21(24)19-9-10-22(29)23(30)13-19/h4-10,13-14,21,24H,11-12,15-16H2,1-3H3,(H2,32,33,37)/t21-,24+/m0/s1
• InChIKey: GUXLMTUTDHICMX-XUZZJYLKSA-N
• XLogP: 5.13
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.13
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-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea (CID 118128752) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-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-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C)s3)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-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is GUXLMTUTDHICMX-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H30F2N6O2S/c1-17-26(25-14-31-18(2)39-25)34-36(20-7-5-4-6-8-20)27(17)33-28(37)32-24-16-35(11-12-38-3)15-21(24)19-9-10-22(29)23(30)13-19/h4-10,13-14,21,24H,11-12,15-16H2,1-3H3,(H2,32,33,37)/t21-,24+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 552.65 g/mol, XLogP of 5.13, 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-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 118128752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).