1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea

C26H28F2N6O3 — CID 71041119

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea (PubChem CID 71041119) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea
• PubChem CID: 71041119
• Molecular Formula: C26H28F2N6O3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.22
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)C(=O)N(C)C3)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C26H28F2N6O3/c1-32-13-19-23(25(32)35)31-34(17-6-4-3-5-7-17)24(19)30-26(36)29-22-15-33(10-11-37-2)14-18(22)16-8-9-20(27)21(28)12-16/h3-9,12,18,22H,10-11,13-15H2,1-2H3,(H2,29,30,36)/t18-,22+/m0/s1
• InChIKey: GLOPUBYPQDJAST-PGRDOPGGSA-N
• XLogP: 2.97
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea (CID 71041119) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea.

What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)C(=O)N(C)C3)[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-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea?

The InChIKey is GLOPUBYPQDJAST-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-32-13-19-23(25(32)35)31-34(17-6-4-3-5-7-17)24(19)30-26(36)29-22-15-33(10-11-37-2)14-18(22)16-8-9-20(27)21(28)12-16/h3-9,12,18,22H,10-11,13-15H2,1-2H3,(H2,29,30,36)/t18-,22+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea has a molecular weight of 510.55 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-methyl-6-oxo-2-phenyl-4H-pyrrolo[3,4-c]pyrazol-3-yl)urea is sourced from PubChem (CID 71041119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).