5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide

C71H73ClF4N16O9 — CID 158721252

IUPAC5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(F)c(OCC(F)(F)F)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCC)c(Cl)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H26N6O3.C23H26ClN5O3.C22H21F4N5O3/c1-2-6-21(33)31-12-11-26(16-31)13-18(14-26)32-24(27)22(25(28)34)23(30-32)17-9-10-20(29-15-17)35-19-7-4-3-5-8-19;1-3-5-18(30)28-12-23(13-28)10-15(11-23)29-21(25)19(22(26)31)20(27-29)14-6-7-17(16(24)9-14)32-8-4-2;1-2-3-16(32)30-9-21(10-30)7-13(8-21)31-19(27)17(20(28)33)18(29-31)12-4-5-14(23)15(6-12)34-11-22(24,25)26/h3-5,7-10,15,18H,11-14,16,27H2,1H3,(H2,28,34);6-7,9,15H,4,8,10-13,25H2,1-2H3,(H2,26,31);4-6,13H,7-11,27H2,1H3,(H2,28,33)
InChIKeyIJYDXNRKZXFNCO-UHFFFAOYSA-N
MW1405.91 g/mol
LogP8.35
Rot. Bonds16

About 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide (PubChem CID 158721252) has the molecular formula C71H73ClF4N16O9 and a molecular weight of 1405.91 g/mol. Its IUPAC name is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
PubChem CID158721252
Molecular FormulaC71H73ClF4N16O9
Molecular Weight1405.91 g/mol
Exact Mass1404.54
IUPAC Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(F)c(OCC(F)(F)F)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCC)c(Cl)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H26N6O3.C23H26ClN5O3.C22H21F4N5O3/c1-2-6-21(33)31-12-11-26(16-31)13-18(14-26)32-24(27)22(25(28)34)23(30-32)17-9-10-20(29-15-17)35-19-7-4-3-5-8-19;1-3-5-18(30)28-12-23(13-28)10-15(11-23)29-21(25)19(22(26)31)20(27-29)14-6-7-17(16(24)9-14)32-8-4-2;1-2-3-16(32)30-9-21(10-30)7-13(8-21)31-19(27)17(20(28)33)18(29-31)12-4-5-14(23)15(6-12)34-11-22(24,25)26/h3-5,7-10,15,18H,11-14,16,27H2,1H3,(H2,28,34);6-7,9,15H,4,8,10-13,25H2,1-2H3,(H2,26,31);4-6,13H,7-11,27H2,1H3,(H2,28,33)
InChIKeyIJYDXNRKZXFNCO-UHFFFAOYSA-N
XLogP8.35
TPSA362.30 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001405.91
LogP ≤ 58.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide (CID 158721252) is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide is CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(F)c(OCC(F)(F)F)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCC)c(Cl)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide?
The InChIKey is IJYDXNRKZXFNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3.C23H26ClN5O3.C22H21F4N5O3/c1-2-6-21(33)31-12-11-26(16-31)13-18(14-26)32-24(27)22(25(28)34)23(30-32)17-9-10-20(29-15-17)35-19-7-4-3-5-8-19;1-3-5-18(30)28-12-23(13-28)10-15(11-23)29-21(25)19(22(26)31)20(27-29)14-6-7-17(16(24)9-14)32-8-4-2;1-2-3-16(32)30-9-21(10-30)7-13(8-21)31-19(27)17(20(28)33)18(29-31)12-4-5-14(23)15(6-12)34-11-22(24,25)26/h3-5,7-10,15,18H,11-14,16,27H2,1H3,(H2,28,34);6-7,9,15H,4,8,10-13,25H2,1-2H3,(H2,26,31);4-6,13H,7-11,27H2,1H3,(H2,28,33).
What are the key properties of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide?
5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide has a molecular weight of 1405.91 g/mol, XLogP of 8.35, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158721252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).