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

C69H73F3N16O9 — CID 157499965

IUPAC5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(OC5CC5)cc4)c(C(N)=O)c3N)C2)C1.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C25H26N6O3.C22H22F3N5O3.C22H25N5O3/c1-2-20(32)30-11-10-25(15-30)12-17(13-25)31-23(26)21(24(27)33)22(29-31)16-8-9-19(28-14-16)34-18-6-4-3-5-7-18;1-2-3-16(31)29-10-21(11-29)8-14(9-21)30-19(26)17(20(27)32)18(28-30)13-4-6-15(7-5-13)33-12-22(23,24)25;1-2-17(28)26-11-22(12-26)9-14(10-22)27-20(23)18(21(24)29)19(25-27)13-3-5-15(6-4-13)30-16-7-8-16/h2-9,14,17H,1,10-13,15,26H2,(H2,27,33);4-7,14H,8-12,26H2,1H3,(H2,27,32);2-6,14,16H,1,7-12,23H2,(H2,24,29)
InChIKeyBYHDLWATTKOAFK-UHFFFAOYSA-N
MW1327.44 g/mol
LogP7.64
Rot. Bonds17

About 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-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-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide (PubChem CID 157499965) has the molecular formula C69H73F3N16O9 and a molecular weight of 1327.44 g/mol. Its IUPAC name is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
PubChem CID157499965
Molecular FormulaC69H73F3N16O9
Molecular Weight1327.44 g/mol
Exact Mass1326.57
IUPAC Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(OC5CC5)cc4)c(C(N)=O)c3N)C2)C1.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C25H26N6O3.C22H22F3N5O3.C22H25N5O3/c1-2-20(32)30-11-10-25(15-30)12-17(13-25)31-23(26)21(24(27)33)22(29-31)16-8-9-19(28-14-16)34-18-6-4-3-5-7-18;1-2-3-16(31)29-10-21(11-29)8-14(9-21)30-19(26)17(20(27)32)18(28-30)13-4-6-15(7-5-13)33-12-22(23,24)25;1-2-17(28)26-11-22(12-26)9-14(10-22)27-20(23)18(21(24)29)19(25-27)13-3-5-15(6-4-13)30-16-7-8-16/h2-9,14,17H,1,10-13,15,26H2,(H2,27,33);4-7,14H,8-12,26H2,1H3,(H2,27,32);2-6,14,16H,1,7-12,23H2,(H2,24,29)
InChIKeyBYHDLWATTKOAFK-UHFFFAOYSA-N
XLogP7.64
TPSA362.30 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.44
LogP ≤ 57.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)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-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide (CID 157499965) is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide is C=CC(=O)N1CC2(CC(n3nc(-c4ccc(OC5CC5)cc4)c(C(N)=O)c3N)C2)C1.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)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-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The InChIKey is BYHDLWATTKOAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3.C22H22F3N5O3.C22H25N5O3/c1-2-20(32)30-11-10-25(15-30)12-17(13-25)31-23(26)21(24(27)33)22(29-31)16-8-9-19(28-14-16)34-18-6-4-3-5-7-18;1-2-3-16(31)29-10-21(11-29)8-14(9-21)30-19(26)17(20(27)32)18(28-30)13-4-6-15(7-5-13)33-12-22(23,24)25;1-2-17(28)26-11-22(12-26)9-14(10-22)27-20(23)18(21(24)29)19(25-27)13-3-5-15(6-4-13)30-16-7-8-16/h2-9,14,17H,1,10-13,15,26H2,(H2,27,33);4-7,14H,8-12,26H2,1H3,(H2,27,32);2-6,14,16H,1,7-12,23H2,(H2,24,29).
What are the key properties of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-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-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide has a molecular weight of 1327.44 g/mol, XLogP of 7.64, 17 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-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;5-amino-3-(4-cyclopropyloxyphenyl)-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;5-amino-3-(6-phenoxy-3-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 157499965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).