1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea

C28H29F2N7O2 — CID 118128604

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea (PubChem CID 118128604) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea
• PubChem CID: 118128604
• Molecular Formula: C28H29F2N7O2
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nn(-c3cnccn3)c2C)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C28H29F2N7O2/c1-18-26(27(19-6-4-3-5-7-19)35-37(18)25-15-31-10-11-32-25)34-28(38)33-24-17-36(12-13-39-2)16-21(24)20-8-9-22(29)23(30)14-20/h3-11,14-15,21,24H,12-13,16-17H2,1-2H3,(H2,33,34,38)/t21-,24+/m0/s1
• InChIKey: KUSVTESUNBYOGM-XUZZJYLKSA-N
• XLogP: 4.15
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea (CID 118128604) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nn(-c3cnccn3)c2C)[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-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea?

The InChIKey is KUSVTESUNBYOGM-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-18-26(27(19-6-4-3-5-7-19)35-37(18)25-15-31-10-11-32-25)34-28(38)33-24-17-36(12-13-39-2)16-21(24)20-8-9-22(29)23(30)14-20/h3-11,14-15,21,24H,12-13,16-17H2,1-2H3,(H2,33,34,38)/t21-,24+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea has a molecular weight of 533.58 g/mol, XLogP of 4.15, 8 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-(5-methyl-3-phenyl-1-pyrazin-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 118128604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).