1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea

C27H33F2N5O4 — CID 118128879

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (PubChem CID 118128879) 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-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
• PubChem CID: 118128879
• Molecular Formula: C27H33F2N5O4
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.25
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
• SMILES: CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(C(CO)COC)C[C@H]2c2ccc(F)c(F)c2)c1C
• InChI: InChI=1S/C27H33F2N5O4/c1-4-38-26-17(2)25(34(32-26)19-8-6-5-7-9-19)31-27(36)30-24-14-33(20(15-35)16-37-3)13-21(24)18-10-11-22(28)23(29)12-18/h5-12,20-21,24,35H,4,13-16H2,1-3H3,(H2,30,31,36)/t20?,21-,24+/m0/s1
• InChIKey: ZCARMPKWOGYMCA-UFGQEVIHSA-N
• XLogP: 3.45
• TPSA: 100.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea (CID 118128879) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(C(CO)COC)C[C@H]2c2ccc(F)c(F)c2)c1C.

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

The InChIKey is ZCARMPKWOGYMCA-UFGQEVIHSA-N. The full InChI is InChI=1S/C27H33F2N5O4/c1-4-38-26-17(2)25(34(32-26)19-8-6-5-7-9-19)31-27(36)30-24-14-33(20(15-35)16-37-3)13-21(24)18-10-11-22(28)23(29)12-18/h5-12,20-21,24,35H,4,13-16H2,1-3H3,(H2,30,31,36)/t20?,21-,24+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 529.59 g/mol, XLogP of 3.45, 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-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 118128879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).