N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide

C29H36F2N4O2 — CID 58641330

About N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 58641330) has the molecular formula C29H36F2N4O2 and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 58641330
• Molecular Formula: C29H36F2N4O2
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.28
• IUPAC Name: N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CN1CCN(CC(=O)N[C@H](C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)C(C)(C)C)CC1
• InChI: InChI=1S/C29H36F2N4O2/c1-29(2,3)27(32-26(36)19-34-14-12-33(4)13-15-34)28(37)35-18-21(23-17-22(30)10-11-24(23)31)16-25(35)20-8-6-5-7-9-20/h5-11,16-17,25,27H,12-15,18-19H2,1-4H3,(H,32,36)/t25-,27+/m0/s1
• InChIKey: JBVSMSVQYQNBMO-AHKZPQOWSA-N
• XLogP: 3.71
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 58641330) is N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)N[C@H](C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)C(C)(C)C)CC1.

What is the InChIKey of N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is JBVSMSVQYQNBMO-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H36F2N4O2/c1-29(2,3)27(32-26(36)19-34-14-12-33(4)13-15-34)28(37)35-18-21(23-17-22(30)10-11-24(23)31)16-25(35)20-8-6-5-7-9-20/h5-11,16-17,25,27H,12-15,18-19H2,1-4H3,(H,32,36)/t25-,27+/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide?

N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 510.63 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 58641330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).