1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

C26H25F4N7O2 — CID 162605807

About 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 162605807) has the molecular formula C26H25F4N7O2 and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• PubChem CID: 162605807
• Molecular Formula: C26H25F4N7O2
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.20
• IUPAC Name: 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CC2CC(n3nc(-c4cnn(Cc5cc(C(F)(F)F)ccc5F)c4)c(C(N)=O)c3N)C[C@@H]2C1
• InChI: InChI=1S/C26H25F4N7O2/c1-2-3-21(38)35-10-14-7-19(8-15(14)11-35)37-24(31)22(25(32)39)23(34-37)17-9-33-36(13-17)12-16-6-18(26(28,29)30)4-5-20(16)27/h4-6,9,13-15,19H,7-8,10-12,31H2,1H3,(H2,32,39)/t14-,15?,19?/m1/s1
• InChIKey: MAFYLXIUIIPBLD-TZGCNFNXSA-N
• XLogP: 3.07
• TPSA: 125.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	3.07
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 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 162605807) is 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CC2CC(n3nc(-c4cnn(Cc5cc(C(F)(F)F)ccc5F)c4)c(C(N)=O)c3N)C[C@@H]2C1.

What is the InChIKey of 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The InChIKey is MAFYLXIUIIPBLD-TZGCNFNXSA-N. The full InChI is InChI=1S/C26H25F4N7O2/c1-2-3-21(38)35-10-14-7-19(8-15(14)11-35)37-24(31)22(25(32)39)23(34-37)17-9-33-36(13-17)12-16-6-18(26(28,29)30)4-5-20(16)27/h4-6,9,13-15,19H,7-8,10-12,31H2,1H3,(H2,32,39)/t14-,15?,19?/m1/s1.

What are the key properties of 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 543.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162605807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).