5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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

C73H78ClN17O9 — CID 158895168

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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(OC(C)C)c(Cl)c4)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)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H26N6O3.C25H26N6O3.C22H26ClN5O3/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;1-2-20(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;1-4-17(29)27-10-22(11-27)8-14(9-22)28-20(24)18(21(25)30)19(26-28)13-5-6-16(15(23)7-13)31-12(2)3/h3-5,7-10,15,18H,11-14,16,27H2,1H3,(H2,28,34);2-9,14,17H,1,10-13,15,26H2,(H2,27,33);4-7,12,14H,1,8-11,24H2,2-3H3,(H2,25,30)
InChIKeyJESZACMECQNXPA-UHFFFAOYSA-N
MW1372.99 g/mol
LogP9.17
Rot. Bonds17

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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 158895168) has the molecular formula C73H78ClN17O9 and a molecular weight of 1372.99 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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 CID158895168
Molecular FormulaC73H78ClN17O9
Molecular Weight1372.99 g/mol
Exact Mass1371.59
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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(OC(C)C)c(Cl)c4)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)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H26N6O3.C25H26N6O3.C22H26ClN5O3/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;1-2-20(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;1-4-17(29)27-10-22(11-27)8-14(9-22)28-20(24)18(21(25)30)19(26-28)13-5-6-16(15(23)7-13)31-12(2)3/h3-5,7-10,15,18H,11-14,16,27H2,1H3,(H2,28,34);2-9,14,17H,1,10-13,15,26H2,(H2,27,33);4-7,12,14H,1,8-11,24H2,2-3H3,(H2,25,30)
InChIKeyJESZACMECQNXPA-UHFFFAOYSA-N
XLogP9.17
TPSA375.19 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001372.99
LogP ≤ 59.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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 158895168) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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(OC(C)C)c(Cl)c4)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)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)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-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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 JESZACMECQNXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3.C25H26N6O3.C22H26ClN5O3/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;1-2-20(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;1-4-17(29)27-10-22(11-27)8-14(9-22)28-20(24)18(21(25)30)19(26-28)13-5-6-16(15(23)7-13)31-12(2)3/h3-5,7-10,15,18H,11-14,16,27H2,1H3,(H2,28,34);2-9,14,17H,1,10-13,15,26H2,(H2,27,33);4-7,12,14H,1,8-11,24H2,2-3H3,(H2,25,30).
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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 1372.99 g/mol, XLogP of 9.17, 17 rotatable bonds, 6 hydrogen bond donors, and 20 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-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-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 158895168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).