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

C28H33F2N5O3 — CID 71014576

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

1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 71014576) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea
• PubChem CID: 71014576
• Molecular Formula: C28H33F2N5O3
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.26
• IUPAC Name: 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CC(O)C3)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C28H33F2N5O3/c1-17-26(19-12-23(36)13-19)33-35(22-6-4-3-5-7-22)27(17)32-28(37)31-25-16-34(8-9-38-2)15-24(25)18-10-20(29)14-21(30)11-18/h3-7,10-11,14,19,23-25,36H,8-9,12-13,15-16H2,1-2H3,(H2,31,32,37)/t19?,23?,24-,25+/m0/s1
• InChIKey: ANWNQJZMMVJOKT-JYIDCXNYSA-N
• XLogP: 3.93
• TPSA: 91.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 71014576) is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CC(O)C3)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1.

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

The InChIKey is ANWNQJZMMVJOKT-JYIDCXNYSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-17-26(19-12-23(36)13-19)33-35(22-6-4-3-5-7-22)27(17)32-28(37)31-25-16-34(8-9-38-2)15-24(25)18-10-20(29)14-21(30)11-18/h3-7,10-11,14,19,23-25,36H,8-9,12-13,15-16H2,1-2H3,(H2,31,32,37)/t19?,23?,24-,25+/m0/s1.

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

1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 525.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71014576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).