5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

C67H72F7N15O9 — CID 158206323

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)c(F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C24H28FN5O3.C22H22F3N5O3.C21H22F3N5O3/c1-3-5-19(31)29-9-8-24(14-29)12-16(13-24)30-22(26)20(23(27)32)21(28-30)15-6-7-18(17(25)11-15)33-10-4-2;1-2-3-16(31)29-9-8-21(12-29)10-14(11-21)30-19(26)17(20(27)32)18(28-30)13-4-6-15(7-5-13)33-22(23,24)25;1-2-15(30)28-8-7-20(11-28)9-13(10-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-21(22,23)24/h6-7,11,16H,4,8-10,12-14,26H2,1-2H3,(H2,27,32);4-7,14H,8-12,26H2,1H3,(H2,27,32);2-6,13H,1,7-11,25H2,(H2,26,31)
InChIKeyGBNQSNOMSOQPML-UHFFFAOYSA-N
MW1364.39 g/mol
LogP8.31
Rot. Bonds15

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 158206323) has the molecular formula C67H72F7N15O9 and a molecular weight of 1364.39 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID158206323
Molecular FormulaC67H72F7N15O9
Molecular Weight1364.39 g/mol
Exact Mass1363.55
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)c(F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C24H28FN5O3.C22H22F3N5O3.C21H22F3N5O3/c1-3-5-19(31)29-9-8-24(14-29)12-16(13-24)30-22(26)20(23(27)32)21(28-30)15-6-7-18(17(25)11-15)33-10-4-2;1-2-3-16(31)29-9-8-21(12-29)10-14(11-21)30-19(26)17(20(27)32)18(28-30)13-4-6-15(7-5-13)33-22(23,24)25;1-2-15(30)28-8-7-20(11-28)9-13(10-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-21(22,23)24/h6-7,11,16H,4,8-10,12-14,26H2,1-2H3,(H2,27,32);4-7,14H,8-12,26H2,1H3,(H2,27,32);2-6,13H,1,7-11,25H2,(H2,26,31)
InChIKeyGBNQSNOMSOQPML-UHFFFAOYSA-N
XLogP8.31
TPSA349.41 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001364.39
LogP ≤ 58.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]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-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 158206323) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)c(F)c4)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-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is GBNQSNOMSOQPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3.C22H22F3N5O3.C21H22F3N5O3/c1-3-5-19(31)29-9-8-24(14-29)12-16(13-24)30-22(26)20(23(27)32)21(28-30)15-6-7-18(17(25)11-15)33-10-4-2;1-2-3-16(31)29-9-8-21(12-29)10-14(11-21)30-19(26)17(20(27)32)18(28-30)13-4-6-15(7-5-13)33-22(23,24)25;1-2-15(30)28-8-7-20(11-28)9-13(10-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-21(22,23)24/h6-7,11,16H,4,8-10,12-14,26H2,1-2H3,(H2,27,32);4-7,14H,8-12,26H2,1H3,(H2,27,32);2-6,13H,1,7-11,25H2,(H2,26,31).
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 1364.39 g/mol, XLogP of 8.31, 15 rotatable bonds, 6 hydrogen bond donors, and 18 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-(3-fluoro-4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 158206323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).