N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide

C37H43FN4O2 — CID 68698454

About N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide (PubChem CID 68698454) has the molecular formula C37H43FN4O2 and a molecular weight of 594.78 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide
• PubChem CID: 68698454
• Molecular Formula: C37H43FN4O2
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.34
• IUPAC Name: N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide
• SMILES: Cc1cc(-c2ccccc2)cc(Nc2ccc(C[C@H](NC(=O)CF)[C@H](O)CNC3(c4cccc(C(C)(C)C)c4)CC3)cc2)n1
• InChI: InChI=1S/C37H43FN4O2/c1-25-19-28(27-9-6-5-7-10-27)21-34(40-25)41-31-15-13-26(14-16-31)20-32(42-35(44)23-38)33(43)24-39-37(17-18-37)30-12-8-11-29(22-30)36(2,3)4/h5-16,19,21-22,32-33,39,43H,17-18,20,23-24H2,1-4H3,(H,40,41)(H,42,44)/t32-,33+/m0/s1
• InChIKey: AISBIHWFNJAOLP-JHOUSYSJSA-N
• XLogP: 6.73
• TPSA: 86.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide?

The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide (CID 68698454) is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide?

The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide is Cc1cc(-c2ccccc2)cc(Nc2ccc(C[C@H](NC(=O)CF)[C@H](O)CNC3(c4cccc(C(C)(C)C)c4)CC3)cc2)n1.

What is the InChIKey of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide?

The InChIKey is AISBIHWFNJAOLP-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H43FN4O2/c1-25-19-28(27-9-6-5-7-10-27)21-34(40-25)41-31-15-13-26(14-16-31)20-32(42-35(44)23-38)33(43)24-39-37(17-18-37)30-12-8-11-29(22-30)36(2,3)4/h5-16,19,21-22,32-33,39,43H,17-18,20,23-24H2,1-4H3,(H,40,41)(H,42,44)/t32-,33+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide?

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide has a molecular weight of 594.78 g/mol, XLogP of 6.73, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-fluoroacetamide is sourced from PubChem (CID 68698454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).