5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide

C26H27F4N7O2 — CID 134228486

IUPAC5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide
SMILESCC#CC(O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(F)ccc5C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H27F4N7O2/c1-2-3-20(38)35-7-6-25(14-35)9-18(10-25)37-23(31)21(24(32)39)22(34-37)16-11-33-36(13-16)12-15-8-17(27)4-5-19(15)26(28,29)30/h4-5,8,11,13,18,20,38H,6-7,9-10,12,14,31H2,1H3,(H2,32,39)
InChIKeyGRGFQUGEAJMWSN-UHFFFAOYSA-N
MW545.54 g/mol
LogP3.00
Rot. Bonds6

About 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide

5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide (PubChem CID 134228486) has the molecular formula C26H27F4N7O2 and a molecular weight of 545.54 g/mol. Its IUPAC name is 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide
PubChem CID134228486
Molecular FormulaC26H27F4N7O2
Molecular Weight545.54 g/mol
Exact Mass545.22
IUPAC Name5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide
SMILESCC#CC(O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(F)ccc5C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H27F4N7O2/c1-2-3-20(38)35-7-6-25(14-35)9-18(10-25)37-23(31)21(24(32)39)22(34-37)16-11-33-36(13-16)12-15-8-17(27)4-5-19(15)26(28,29)30/h4-5,8,11,13,18,20,38H,6-7,9-10,12,14,31H2,1H3,(H2,32,39)
InChIKeyGRGFQUGEAJMWSN-UHFFFAOYSA-N
XLogP3.00
TPSA128.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide (CID 134228486) is 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide is CC#CC(O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(F)ccc5C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide?
The InChIKey is GRGFQUGEAJMWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7O2/c1-2-3-20(38)35-7-6-25(14-35)9-18(10-25)37-23(31)21(24(32)39)22(34-37)16-11-33-36(13-16)12-15-8-17(27)4-5-19(15)26(28,29)30/h4-5,8,11,13,18,20,38H,6-7,9-10,12,14,31H2,1H3,(H2,32,39).
What are the key properties of 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide?
5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 134228486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).