1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

C26H37F2N5O3 — CID 90797402

About 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 90797402) has the molecular formula C26H37F2N5O3 and a molecular weight of 505.61 g/mol. Its IUPAC name is 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
• PubChem CID: 90797402
• Molecular Formula: C26H37F2N5O3
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.29
• IUPAC Name: 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
• SMILES: CC(C)N1CCC(=NC(=O)NC(C(=O)N2CCC(O)C2)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C26H37F2N5O3/c1-15(2)32-11-9-21(18(14-32)22(29)16-6-7-19(27)20(28)12-16)30-25(36)31-23(26(3,4)5)24(35)33-10-8-17(34)13-33/h6-7,12,15,17,23,34H,8-11,13-14,29H2,1-5H3,(H,31,36)
• InChIKey: FRLPBHSMPVWCQU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 111.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 90797402) is 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is CC(C)N1CCC(=NC(=O)NC(C(=O)N2CCC(O)C2)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

The InChIKey is FRLPBHSMPVWCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N5O3/c1-15(2)32-11-9-21(18(14-32)22(29)16-6-7-19(27)20(28)12-16)30-25(36)31-23(26(3,4)5)24(35)33-10-8-17(34)13-33/h6-7,12,15,17,23,34H,8-11,13-14,29H2,1-5H3,(H,31,36).

What are the key properties of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?

1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 505.61 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 90797402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).