N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C27H34F3N7O5 — CID 167424867

About N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424867) has the molecular formula C27H34F3N7O5 and a molecular weight of 593.61 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• PubChem CID: 167424867
• Molecular Formula: C27H34F3N7O5
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.26
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1C(=O)N[C@@H](CC1Cn2nccc2NC1=O)C(N)=O
• InChI: InChI=1S/C27H34F3N7O5/c1-26(2,3)20(35-25(42)27(28,29)30)24(41)36-11-15-12-4-5-13(8-12)18(15)19(36)23(40)33-16(21(31)38)9-14-10-37-17(6-7-32-37)34-22(14)39/h4-7,12-16,18-20H,8-11H2,1-3H3,(H2,31,38)(H,33,40)(H,34,39)(H,35,42)/t12?,13?,14?,15?,16-,18?,19?,20+/m0/s1
• InChIKey: OUKQWJKVIVSDRD-OBKVCDSPSA-N
• XLogP: 0.55
• TPSA: 168.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424867) is N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1C(=O)N[C@@H](CC1Cn2nccc2NC1=O)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is OUKQWJKVIVSDRD-OBKVCDSPSA-N. The full InChI is InChI=1S/C27H34F3N7O5/c1-26(2,3)20(35-25(42)27(28,29)30)24(41)36-11-15-12-4-5-13(8-12)18(15)19(36)23(40)33-16(21(31)38)9-14-10-37-17(6-7-32-37)34-22(14)39/h4-7,12-16,18-20H,8-11H2,1-3H3,(H2,31,38)(H,33,40)(H,34,39)(H,35,42)/t12?,13?,14?,15?,16-,18?,19?,20+/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 593.61 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-3-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).