5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

C26H28F3N7O3 — CID 155479600

About 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 155479600) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• PubChem CID: 155479600
• Molecular Formula: C26H28F3N7O3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CCC[C@H](n2nc(-c3cnn(Cc4cc(C(F)(F)F)ccc4OC)c3)c(C(N)=O)c2N)CC1
• InChI: InChI=1S/C26H28F3N7O3/c1-3-5-21(37)34-10-4-6-19(9-11-34)36-24(30)22(25(31)38)23(33-36)17-13-32-35(15-17)14-16-12-18(26(27,28)29)7-8-20(16)39-2/h7-8,12-13,15,19H,4,6,9-11,14,30H2,1-2H3,(H2,31,38)/t19-/m0/s1
• InChIKey: HHHWFWOXPIZJRM-IBGZPJMESA-N
• XLogP: 3.08
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 155479600) is 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC[C@H](n2nc(-c3cnn(Cc4cc(C(F)(F)F)ccc4OC)c3)c(C(N)=O)c2N)CC1.

What is the InChIKey of 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

The InChIKey is HHHWFWOXPIZJRM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-3-5-21(37)34-10-4-6-19(9-11-34)36-24(30)22(25(31)38)23(33-36)17-13-32-35(15-17)14-16-12-18(26(27,28)29)7-8-20(16)39-2/h7-8,12-13,15,19H,4,6,9-11,14,30H2,1-2H3,(H2,31,38)/t19-/m0/s1.

What are the key properties of 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?

5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 155479600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).