tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate

C24H29F2N5O4 — CID 169115366

About tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 169115366) has the molecular formula C24H29F2N5O4 and a molecular weight of 489.52 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate
• PubChem CID: 169115366
• Molecular Formula: C24H29F2N5O4
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.22
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate
• SMILES: Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2c2ccc(F)c(F)c2)cnc1N
• InChI: InChI=1S/C24H29F2N5O4/c1-13-8-16(10-28-20(13)27)29-21(32)22(33)31-11-14(2)30(23(34)35-24(3,4)5)12-19(31)15-6-7-17(25)18(26)9-15/h6-10,14,19H,11-12H2,1-5H3,(H2,27,28)(H,29,32)/t14-,19-/m1/s1
• InChIKey: RBQVRXUZEHRXMU-AUUYWEPGSA-N
• XLogP: 3.40
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate (CID 169115366) is tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2c2ccc(F)c(F)c2)cnc1N.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate?

The InChIKey is RBQVRXUZEHRXMU-AUUYWEPGSA-N. The full InChI is InChI=1S/C24H29F2N5O4/c1-13-8-16(10-28-20(13)27)29-21(32)22(33)31-11-14(2)30(23(34)35-24(3,4)5)12-19(31)15-6-7-17(25)18(26)9-15/h6-10,14,19H,11-12H2,1-5H3,(H2,27,28)(H,29,32)/t14-,19-/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 489.52 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169115366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).