N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide

C25H32F3N7O4 — CID 170266521

About N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide

N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide (PubChem CID 170266521) has the molecular formula C25H32F3N7O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide
• PubChem CID: 170266521
• Molecular Formula: C25H32F3N7O4
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide
• SMILES: CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CCC2(CC2)CC1C(=O)NC(C#N)CC1Cn2nccc2NC1=O
• InChI: InChI=1S/C25H32F3N7O4/c1-23(2,3)18(33-22(39)25(26,27)28)21(38)34-9-7-24(5-6-24)11-16(34)20(37)31-15(12-29)10-14-13-35-17(4-8-30-35)32-19(14)36/h4,8,14-16,18H,5-7,9-11,13H2,1-3H3,(H,31,37)(H,32,36)(H,33,39)
• InChIKey: QQADPPAIIUZWSC-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 149.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide?

The IUPAC name of N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide (CID 170266521) is N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide.

What is the SMILES notation for N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide?

The canonical SMILES for N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide is CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CCC2(CC2)CC1C(=O)NC(C#N)CC1Cn2nccc2NC1=O.

What is the InChIKey of N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide?

The InChIKey is QQADPPAIIUZWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O4/c1-23(2,3)18(33-22(39)25(26,27)28)21(38)34-9-7-24(5-6-24)11-16(34)20(37)31-15(12-29)10-14-13-35-17(4-8-30-35)32-19(14)36/h4,8,14-16,18H,5-7,9-11,13H2,1-3H3,(H,31,37)(H,32,36)(H,33,39).

What are the key properties of N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide?

N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl)ethyl]-6-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 170266521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).