5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C82H82N14O10S — CID 158035451

About 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 158035451) has the molecular formula C82H82N14O10S and a molecular weight of 1455.71 g/mol. Its IUPAC name is 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 158035451
• Molecular Formula: C82H82N14O10S
• Molecular Weight: 1455.71 g/mol
• Exact Mass: 1454.61
• IUPAC Name: 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(C#N)c4)cc3)n2)C1.CC#CC(=O)N1CCC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CC3(C2)CN(C(=O)/C=C/CN2CCOCC2)C3)c1N
• InChI: InChI=1S/C30H34N6O4.C27H25N3O3S.C25H23N5O3/c31-28-26(29(32)38)27(21-8-10-24(11-9-21)40-23-5-2-1-3-6-23)33-36(28)22-17-30(18-22)19-35(20-30)25(37)7-4-12-34-13-15-39-16-14-34;1-2-6-22(31)30-14-13-27(17-30)15-19(16-27)26-29-23(24(34-26)25(28)32)18-9-11-21(12-10-18)33-20-7-4-3-5-8-20;1-2-23(31)29-12-4-6-19(15-29)30-16-22(25(27)32)24(28-30)18-8-10-20(11-9-18)33-21-7-3-5-17(13-21)14-26/h1-11,22H,12-20,31H2,(H2,32,38);3-5,7-12,19H,13-17H2,1H3,(H2,28,32);2-3,5,7-11,13,16,19H,1,4,6,12,15H2,(H2,27,32)/b7-4+;;/t;;19-/m..1/s1
• InChIKey: FHRQIUVTZVSQRS-WHHYKZFNSA-N
• XLogP: 11.56
• TPSA: 328.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.71
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 158035451) is 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4cccc(C#N)c4)cc3)n2)C1.CC#CC(=O)N1CCC2(CC(c3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)s3)C2)C1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CC3(C2)CN(C(=O)/C=C/CN2CCOCC2)C3)c1N.

What is the InChIKey of 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is FHRQIUVTZVSQRS-WHHYKZFNSA-N. The full InChI is InChI=1S/C30H34N6O4.C27H25N3O3S.C25H23N5O3/c31-28-26(29(32)38)27(21-8-10-24(11-9-21)40-23-5-2-1-3-6-23)33-36(28)22-17-30(18-22)19-35(20-30)25(37)7-4-12-34-13-15-39-16-14-34;1-2-6-22(31)30-14-13-27(17-30)15-19(16-27)26-29-23(24(34-26)25(28)32)18-9-11-21(12-10-18)33-20-7-4-3-5-8-20;1-2-23(31)29-12-4-6-19(15-29)30-16-22(25(27)32)24(28-30)18-8-10-20(11-9-18)33-21-7-3-5-17(13-21)14-26/h1-11,22H,12-20,31H2,(H2,32,38);3-5,7-12,19H,13-17H2,1H3,(H2,28,32);2-3,5,7-11,13,16,19H,1,4,6,12,15H2,(H2,27,32)/b7-4+;;/t;;19-/m..1/s1.

What are the key properties of 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?

5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 1455.71 g/mol, XLogP of 11.56, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[2-[(E)-4-morpholin-4-ylbut-2-enoyl]-2-azaspiro[3.3]heptan-6-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;2-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-[4-(3-cyanophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158035451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).