5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

C26H23F4N7O2 — CID 135301512

IUPAC5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2[C@@H]3[C@H](n4nc(-c5cnn(Cc6cccc(F)c6C(F)(F)F)c5)c(C(N)=O)c4N)C[C@]23C1
InChIInChI=1S/C26H23F4N7O2/c1-2-4-18(38)35-11-15-21-17(7-25(15,21)12-35)37-23(31)19(24(32)39)22(34-37)14-8-33-36(10-14)9-13-5-3-6-16(27)20(13)26(28,29)30/h3,5-6,8,10,15,17,21H,7,9,11-12,31H2,1H3,(H2,32,39)/t15?,17-,21-,25+/m1/s1
InChIKeyJMMARANINTZASE-RMIJRHEWSA-N
MW541.51 g/mol
LogP2.68
Rot. Bonds5

About 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 135301512) has the molecular formula C26H23F4N7O2 and a molecular weight of 541.51 g/mol. Its IUPAC name is 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
PubChem CID135301512
Molecular FormulaC26H23F4N7O2
Molecular Weight541.51 g/mol
Exact Mass541.18
IUPAC Name5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2[C@@H]3[C@H](n4nc(-c5cnn(Cc6cccc(F)c6C(F)(F)F)c5)c(C(N)=O)c4N)C[C@]23C1
InChIInChI=1S/C26H23F4N7O2/c1-2-4-18(38)35-11-15-21-17(7-25(15,21)12-35)37-23(31)19(24(32)39)22(34-37)14-8-33-36(10-14)9-13-5-3-6-16(27)20(13)26(28,29)30/h3,5-6,8,10,15,17,21H,7,9,11-12,31H2,1H3,(H2,32,39)/t15?,17-,21-,25+/m1/s1
InChIKeyJMMARANINTZASE-RMIJRHEWSA-N
XLogP2.68
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 135301512) is 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CC2[C@@H]3[C@H](n4nc(-c5cnn(Cc6cccc(F)c6C(F)(F)F)c5)c(C(N)=O)c4N)C[C@]23C1.
What is the InChIKey of 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The InChIKey is JMMARANINTZASE-RMIJRHEWSA-N. The full InChI is InChI=1S/C26H23F4N7O2/c1-2-4-18(38)35-11-15-21-17(7-25(15,21)12-35)37-23(31)19(24(32)39)22(34-37)14-8-33-36(10-14)9-13-5-3-6-16(27)20(13)26(28,29)30/h3,5-6,8,10,15,17,21H,7,9,11-12,31H2,1H3,(H2,32,39)/t15?,17-,21-,25+/m1/s1.
What are the key properties of 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(1S,3R,4S)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]-3-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 135301512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).