3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide

C24H29F2N7O4 — CID 143999527

About 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide

3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide (PubChem CID 143999527) has the molecular formula C24H29F2N7O4 and a molecular weight of 517.54 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide.

Molecular Properties

• Compound Name: 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide
• PubChem CID: 143999527
• Molecular Formula: C24H29F2N7O4
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide
• SMILES: NC=O.[H]/N=c1\ncccn1/C=C/CC(=O)N1CCN(c2c(F)cc(N3CC(CC)OC3=O)cc2F)CC1
• InChI: InChI=1S/C23H26F2N6O3.CH3NO/c1-2-17-15-31(23(33)34-17)16-13-18(24)21(19(25)14-16)29-11-9-28(10-12-29)20(32)5-3-7-30-8-4-6-27-22(30)26;2-1-3/h3-4,6-8,13-14,17,26H,2,5,9-12,15H2,1H3;1H,(H2,2,3)/b7-3+,26-22+
• InChIKey: YNZDODFJKSXQGT-VKRYCYBMSA-N
• XLogP: 1.69
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide?

The IUPAC name of 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide (CID 143999527) is 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide.

What is the SMILES notation for 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide?

The canonical SMILES for 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide is NC=O.[H]/N=c1\ncccn1/C=C/CC(=O)N1CCN(c2c(F)cc(N3CC(CC)OC3=O)cc2F)CC1.

What is the InChIKey of 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide?

The InChIKey is YNZDODFJKSXQGT-VKRYCYBMSA-N. The full InChI is InChI=1S/C23H26F2N6O3.CH3NO/c1-2-17-15-31(23(33)34-17)16-13-18(24)21(19(25)14-16)29-11-9-28(10-12-29)20(32)5-3-7-30-8-4-6-27-22(30)26;2-1-3/h3-4,6-8,13-14,17,26H,2,5,9-12,15H2,1H3;1H,(H2,2,3)/b7-3+,26-22+;.

What are the key properties of 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide?

3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide has a molecular weight of 517.54 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-difluoro-4-[4-[(E)-4-(2-iminopyrimidin-1-yl)but-3-enoyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;formamide is sourced from PubChem (CID 143999527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).