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

C25H30F2N4O3 — CID 154944493

About 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(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-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (PubChem CID 154944493) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(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-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
• PubChem CID: 154944493
• Molecular Formula: C25H30F2N4O3
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.23
• IUPAC Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
• SMILES: COc1cc(F)c([C@@H]2CN(CC(C)C)C(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
• InChI: InChI=1S/C25H30F2N4O3/c1-14(2)12-31-13-17(21-18(26)10-16(34-4)11-19(21)27)22(23(31)32)29-24(33)30-25(8-9-25)20-7-5-6-15(3)28-20/h5-7,10-11,14,17,22H,8-9,12-13H2,1-4H3,(H2,29,30,33)/t17-,22-/m0/s1
• InChIKey: UCGOYTSAPQZHNN-JTSKRJEESA-N
• XLogP: 3.62
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(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-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (CID 154944493) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(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-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-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea is COc1cc(F)c([C@@H]2CN(CC(C)C)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-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?

The InChIKey is UCGOYTSAPQZHNN-JTSKRJEESA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-14(2)12-31-13-17(21-18(26)10-16(34-4)11-19(21)27)22(23(31)32)29-24(33)30-25(8-9-25)20-7-5-6-15(3)28-20/h5-7,10-11,14,17,22H,8-9,12-13H2,1-4H3,(H2,29,30,33)/t17-,22-/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(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-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea has a molecular weight of 472.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea is sourced from PubChem (CID 154944493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).