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

C27H34FN5O4 — CID 118128729

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

1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 118128729) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 118128729
• Molecular Formula: C27H34FN5O4
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.26
• IUPAC Name: 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(C)O)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C27H34FN5O4/c1-18(34)17-37-26-19(2)25(33(31-26)22-7-5-4-6-8-22)30-27(35)29-24-16-32(13-14-36-3)15-23(24)20-9-11-21(28)12-10-20/h4-12,18,23-24,34H,13-17H2,1-3H3,(H2,29,30,35)/t18?,23-,24+/m0/s1
• InChIKey: KCZIXOFCZCSDRT-GRAGEBPMSA-N
• XLogP: 3.32
• TPSA: 100.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 118128729) is 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(C)O)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.

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

The InChIKey is KCZIXOFCZCSDRT-GRAGEBPMSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-18(34)17-37-26-19(2)25(33(31-26)22-7-5-4-6-8-22)30-27(35)29-24-16-32(13-14-36-3)15-23(24)20-9-11-21(28)12-10-20/h4-12,18,23-24,34H,13-17H2,1-3H3,(H2,29,30,35)/t18?,23-,24+/m0/s1.

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

1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 511.60 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 118128729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).