5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide

C27H28F3N7O2 — CID 129255233

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cnn([C@H](C)c5cccc(C(F)(F)F)c5)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C27H28F3N7O2/c1-3-5-21(38)35-9-8-26(15-35)11-20(12-26)37-24(31)22(25(32)39)23(34-37)18-13-33-36(14-18)16(2)17-6-4-7-19(10-17)27(28,29)30/h4,6-7,10,13-14,16,20H,8-9,11-12,15,31H2,1-2H3,(H2,32,39)/t16-,20?,26?/m1/s1
InChIKeyBBDSYVIXESVDPE-ORALUJHKSA-N
MW539.56 g/mol
LogP3.63
Rot. Bonds5

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 129255233) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide
PubChem CID129255233
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cnn([C@H](C)c5cccc(C(F)(F)F)c5)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C27H28F3N7O2/c1-3-5-21(38)35-9-8-26(15-35)11-20(12-26)37-24(31)22(25(32)39)23(34-37)18-13-33-36(14-18)16(2)17-6-4-7-19(10-17)27(28,29)30/h4,6-7,10,13-14,16,20H,8-9,11-12,15,31H2,1-2H3,(H2,32,39)/t16-,20?,26?/m1/s1
InChIKeyBBDSYVIXESVDPE-ORALUJHKSA-N
XLogP3.63
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]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-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 129255233) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]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-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]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-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn([C@H](C)c5cccc(C(F)(F)F)c5)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-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The InChIKey is BBDSYVIXESVDPE-ORALUJHKSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-3-5-21(38)35-9-8-26(15-35)11-20(12-26)37-24(31)22(25(32)39)23(34-37)18-13-33-36(14-18)16(2)17-6-4-7-19(10-17)27(28,29)30/h4,6-7,10,13-14,16,20H,8-9,11-12,15,31H2,1-2H3,(H2,32,39)/t16-,20?,26?/m1/s1.
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide?
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 3.63, 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-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129255233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).