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

C27H33F2N5O4 — CID 71041488

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 71041488) has the molecular formula C27H33F2N5O4 and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)-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-methoxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 71041488
• Molecular Formula: C27H33F2N5O4
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.25
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
• InChI: InChI=1S/C27H33F2N5O4/c1-18-25(34(20-7-5-4-6-8-20)32-26(18)38-14-13-37-3)31-27(35)30-24-17-33(11-12-36-2)16-21(24)19-9-10-22(28)23(29)15-19/h4-10,15,21,24H,11-14,16-17H2,1-3H3,(H2,30,31,35)/t21-,24+/m0/s1
• InChIKey: GWOOPQZPASTCSR-XUZZJYLKSA-N
• XLogP: 3.72
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-methoxyethoxy)-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-methoxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 71041488) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)-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-methoxyethoxy)-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-methoxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C.

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

The InChIKey is GWOOPQZPASTCSR-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H33F2N5O4/c1-18-25(34(20-7-5-4-6-8-20)32-26(18)38-14-13-37-3)31-27(35)30-24-17-33(11-12-36-2)16-21(24)19-9-10-22(28)23(29)15-19/h4-10,15,21,24H,11-14,16-17H2,1-3H3,(H2,30,31,35)/t21-,24+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 529.59 g/mol, XLogP of 3.72, 11 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-methoxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).