1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea

C25H30F2N4O4 — CID 151609394

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (PubChem CID 151609394) has the molecular formula C25H30F2N4O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
• PubChem CID: 151609394
• Molecular Formula: C25H30F2N4O4
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.22
• IUPAC Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
• SMILES: COc1cc(F)c([C@@H]2CN(CC(C)(C)O)C(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
• InChI: InChI=1S/C25H30F2N4O4/c1-14-6-5-7-19(28-14)25(8-9-25)30-23(33)29-21-16(12-31(22(21)32)13-24(2,3)34)20-17(26)10-15(35-4)11-18(20)27/h5-7,10-11,16,21,34H,8-9,12-13H2,1-4H3,(H2,29,30,33)/t16-,21-/m0/s1
• InChIKey: QMEASMFFKIPLNT-KKSFZXQISA-N
• XLogP: 2.73
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?

The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (CID 151609394) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea.

What is the SMILES notation for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea is COc1cc(F)c([C@@H]2CN(CC(C)(C)O)C(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1.

What is the InChIKey of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?

The InChIKey is QMEASMFFKIPLNT-KKSFZXQISA-N. The full InChI is InChI=1S/C25H30F2N4O4/c1-14-6-5-7-19(28-14)25(8-9-25)30-23(33)29-21-16(12-31(22(21)32)13-24(2,3)34)20-17(26)10-15(35-4)11-18(20)27/h5-7,10-11,16,21,34H,8-9,12-13H2,1-4H3,(H2,29,30,33)/t16-,21-/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea has a molecular weight of 488.54 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea is sourced from PubChem (CID 151609394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).