5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

C79H83ClF3N21O6 — CID 158795539

IUPAC5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4cnn(Cc5cc(C)cc(C)c5)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(Cl)cc(C(F)(F)F)c5)c4)c(C(N)=O)c3N)C2)C1.NC(=O)c1c(-c2cnn(Cc3ccccc3)c2)nn(C2CC3(CCN(C(=O)C#CC4CC4)C3)C2)c1N
InChIInChI=1S/C27H29N7O2.C26H25ClF3N7O2.C26H29N7O2/c28-25-23(26(29)36)24(20-14-30-33(16-20)15-19-4-2-1-3-5-19)31-34(25)21-12-27(13-21)10-11-32(17-27)22(35)9-8-18-6-7-18;1-2-3-20(38)35-5-4-25(14-35)9-19(10-25)37-23(31)21(24(32)39)22(34-37)16-11-33-36(13-16)12-15-6-17(26(28,29)30)8-18(27)7-15;1-4-5-21(34)31-14-26(15-31)9-20(10-26)33-24(27)22(25(28)35)23(30-33)19-11-29-32(13-19)12-18-7-16(2)6-17(3)8-18/h1-5,14,16,18,21H,6-7,10-13,15,17,28H2,(H2,29,36);6-8,11,13,19H,4-5,9-10,12,14,31H2,1H3,(H2,32,39);6-8,11,13,20H,9-10,12,14-15,27H2,1-3H3,(H2,28,35)
InChIKeyISUXPRMTOBDXFC-UHFFFAOYSA-N
MW1515.12 g/mol
LogP8.45
Rot. Bonds15

About 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 158795539) has the molecular formula C79H83ClF3N21O6 and a molecular weight of 1515.12 g/mol. Its IUPAC name is 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
PubChem CID158795539
Molecular FormulaC79H83ClF3N21O6
Molecular Weight1515.12 g/mol
Exact Mass1513.65
IUPAC Name5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4cnn(Cc5cc(C)cc(C)c5)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(Cl)cc(C(F)(F)F)c5)c4)c(C(N)=O)c3N)C2)C1.NC(=O)c1c(-c2cnn(Cc3ccccc3)c2)nn(C2CC3(CCN(C(=O)C#CC4CC4)C3)C2)c1N
InChIInChI=1S/C27H29N7O2.C26H25ClF3N7O2.C26H29N7O2/c28-25-23(26(29)36)24(20-14-30-33(16-20)15-19-4-2-1-3-5-19)31-34(25)21-12-27(13-21)10-11-32(17-27)22(35)9-8-18-6-7-18;1-2-3-20(38)35-5-4-25(14-35)9-19(10-25)37-23(31)21(24(32)39)22(34-37)16-11-33-36(13-16)12-15-6-17(26(28,29)30)8-18(27)7-15;1-4-5-21(34)31-14-26(15-31)9-20(10-26)33-24(27)22(25(28)35)23(30-33)19-11-29-32(13-19)12-18-7-16(2)6-17(3)8-18/h1-5,14,16,18,21H,6-7,10-13,15,17,28H2,(H2,29,36);6-8,11,13,19H,4-5,9-10,12,14,31H2,1H3,(H2,32,39);6-8,11,13,20H,9-10,12,14-15,27H2,1-3H3,(H2,28,35)
InChIKeyISUXPRMTOBDXFC-UHFFFAOYSA-N
XLogP8.45
TPSA375.18 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001515.12
LogP ≤ 58.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(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-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 158795539) is 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CC2(CC(n3nc(-c4cnn(Cc5cc(C)cc(C)c5)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cc(Cl)cc(C(F)(F)F)c5)c4)c(C(N)=O)c3N)C2)C1.NC(=O)c1c(-c2cnn(Cc3ccccc3)c2)nn(C2CC3(CCN(C(=O)C#CC4CC4)C3)C2)c1N.
What is the InChIKey of 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The InChIKey is ISUXPRMTOBDXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2.C26H25ClF3N7O2.C26H29N7O2/c28-25-23(26(29)36)24(20-14-30-33(16-20)15-19-4-2-1-3-5-19)31-34(25)21-12-27(13-21)10-11-32(17-27)22(35)9-8-18-6-7-18;1-2-3-20(38)35-5-4-25(14-35)9-19(10-25)37-23(31)21(24(32)39)22(34-37)16-11-33-36(13-16)12-15-6-17(26(28,29)30)8-18(27)7-15;1-4-5-21(34)31-14-26(15-31)9-20(10-26)33-24(27)22(25(28)35)23(30-33)19-11-29-32(13-19)12-18-7-16(2)6-17(3)8-18/h1-5,14,16,18,21H,6-7,10-13,15,17,28H2,(H2,29,36);6-8,11,13,19H,4-5,9-10,12,14,31H2,1H3,(H2,32,39);6-8,11,13,20H,9-10,12,14-15,27H2,1-3H3,(H2,28,35).
What are the key properties of 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 1515.12 g/mol, XLogP of 8.45, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1-benzylpyrazol-4-yl)-1-[6-(3-cyclopropylprop-2-ynoyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[1-[(3,5-dimethylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158795539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).