4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide

C27H42F2N8O3 — CID 91128924

About 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide

4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (PubChem CID 91128924) has the molecular formula C27H42F2N8O3 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
• PubChem CID: 91128924
• Molecular Formula: C27H42F2N8O3
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.33
• IUPAC Name: 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
• SMILES: CC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2cnc(N3CC(N)C(N4CC(F)(F)CCC4=O)C3)nc2)CC1
• InChI: InChI=1S/C27H42F2N8O3/c1-17(2)24(31)34-26(39)35-9-5-19(6-10-35)18(3)7-11-40-20-12-32-25(33-13-20)36-14-21(30)22(15-36)37-16-27(28,29)8-4-23(37)38/h12-13,17-19,21-22H,4-11,14-16,30H2,1-3H3,(H2,31,34,39)
• InChIKey: UQVNFXCMFWCDLS-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 143.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The IUPAC name of 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (CID 91128924) is 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide.

What is the SMILES notation for 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The canonical SMILES for 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is CC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2cnc(N3CC(N)C(N4CC(F)(F)CCC4=O)C3)nc2)CC1.

What is the InChIKey of 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The InChIKey is UQVNFXCMFWCDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F2N8O3/c1-17(2)24(31)34-26(39)35-9-5-19(6-10-35)18(3)7-11-40-20-12-32-25(33-13-20)36-14-21(30)22(15-36)37-16-27(28,29)8-4-23(37)38/h12-13,17-19,21-22H,4-11,14-16,30H2,1-3H3,(H2,31,34,39).

What are the key properties of 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is sourced from PubChem (CID 91128924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).