5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide

C25H25ClFN7O2 — CID 129255274

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 129255274) has the molecular formula C25H25ClFN7O2 and a molecular weight of 509.97 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• PubChem CID: 129255274
• Molecular Formula: C25H25ClFN7O2
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.17
• IUPAC Name: 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(F)c5Cl)c4)c(C(N)=O)c3N)C2)C1
• InChI: InChI=1S/C25H25ClFN7O2/c1-2-4-19(35)32-8-7-25(14-32)9-17(10-25)34-23(28)20(24(29)36)22(31-34)16-11-30-33(13-16)12-15-5-3-6-18(27)21(15)26/h3,5-6,11,13,17H,7-10,12,14,28H2,1H3,(H2,29,36)
• InChIKey: ZXGCNNKDPNECIS-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 125.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 129255274) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(F)c5Cl)c4)c(C(N)=O)c3N)C2)C1.

What is the InChIKey of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The InChIKey is ZXGCNNKDPNECIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O2/c1-2-4-19(35)32-8-7-25(14-32)9-17(10-25)34-23(28)20(24(29)36)22(31-34)16-11-30-33(13-16)12-15-5-3-6-18(27)21(15)26/h3,5-6,11,13,17H,7-10,12,14,28H2,1H3,(H2,29,36).

What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 509.97 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129255274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).