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

C23H23F2N5O3 — CID 151940418

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

1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (PubChem CID 151940418) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
• PubChem CID: 151940418
• Molecular Formula: C23H23F2N5O3
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.18
• IUPAC Name: 1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
• SMILES: COc1cc(F)c([C@@H]2CN(CC#N)C(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
• InChI: InChI=1S/C23H23F2N5O3/c1-13-4-3-5-18(27-13)23(6-7-23)29-22(32)28-20-15(12-30(9-8-26)21(20)31)19-16(24)10-14(33-2)11-17(19)25/h3-5,10-11,15,20H,6-7,9,12H2,1-2H3,(H2,28,29,32)/t15-,20-/m0/s1
• InChIKey: TUNURJMNBFMVSD-YWZLYKJASA-N
• XLogP: 2.48
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (CID 151940418) is 1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea.

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

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

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

The InChIKey is TUNURJMNBFMVSD-YWZLYKJASA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-13-4-3-5-18(27-13)23(6-7-23)29-22(32)28-20-15(12-30(9-8-26)21(20)31)19-16(24)10-14(33-2)11-17(19)25/h3-5,10-11,15,20H,6-7,9,12H2,1-2H3,(H2,28,29,32)/t15-,20-/m0/s1.

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

1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea has a molecular weight of 455.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea is sourced from PubChem (CID 151940418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).