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

C23H27F2N7O2 — CID 118128775

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea (PubChem CID 118128775) has the molecular formula C23H27F2N7O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea
• PubChem CID: 118128775
• Molecular Formula: C23H27F2N7O2
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.22
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2cc(-c3cnc(C)cn3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C23H27F2N7O2/c1-14-10-27-20(11-26-14)19-9-22(31(2)30-19)29-23(33)28-21-13-32(6-7-34-3)12-16(21)15-4-5-17(24)18(25)8-15/h4-5,8-11,16,21H,6-7,12-13H2,1-3H3,(H2,28,29,33)/t16-,21+/m0/s1
• InChIKey: NPZQKAJVRDLUTI-HRAATJIYSA-N
• XLogP: 2.70
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	2.70
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-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea (CID 118128775) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3cnc(C)cn3)nn2C)[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-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea?

The InChIKey is NPZQKAJVRDLUTI-HRAATJIYSA-N. The full InChI is InChI=1S/C23H27F2N7O2/c1-14-10-27-20(11-26-14)19-9-22(31(2)30-19)29-23(33)28-21-13-32(6-7-34-3)12-16(21)15-4-5-17(24)18(25)8-15/h4-5,8-11,16,21H,6-7,12-13H2,1-3H3,(H2,28,29,33)/t16-,21+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea has a molecular weight of 471.51 g/mol, XLogP of 2.70, 7 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-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 118128775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).