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

C72H74F3N17O9 — CID 157475408

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H26N6O3.C25H26N6O3.C21H22F3N5O3/c1-2-6-21(33)31-12-11-26(16-31)13-17(14-26)32-24(27)22(25(28)34)23(30-32)20-10-9-19(15-29-20)35-18-7-4-3-5-8-18;1-2-20(32)30-11-10-25(15-30)12-16(13-25)31-23(26)21(24(27)33)22(29-31)19-9-8-18(14-28-19)34-17-6-4-3-5-7-17;1-2-15(30)28-9-20(10-28)7-13(8-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-11-21(22,23)24/h3-5,7-10,15,17H,11-14,16,27H2,1H3,(H2,28,34);2-9,14,16H,1,10-13,15,26H2,(H2,27,33);2-6,13H,1,7-11,25H2,(H2,26,31)
InChIKeyBVNIJAVLWMLIIX-UHFFFAOYSA-N
MW1378.49 g/mol
LogP8.68
Rot. Bonds17

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

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 157475408) has the molecular formula C72H74F3N17O9 and a molecular weight of 1378.49 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID157475408
Molecular FormulaC72H74F3N17O9
Molecular Weight1378.49 g/mol
Exact Mass1377.58
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H26N6O3.C25H26N6O3.C21H22F3N5O3/c1-2-6-21(33)31-12-11-26(16-31)13-17(14-26)32-24(27)22(25(28)34)23(30-32)20-10-9-19(15-29-20)35-18-7-4-3-5-8-18;1-2-20(32)30-11-10-25(15-30)12-16(13-25)31-23(26)21(24(27)33)22(29-31)19-9-8-18(14-28-19)34-17-6-4-3-5-7-17;1-2-15(30)28-9-20(10-28)7-13(8-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-11-21(22,23)24/h3-5,7-10,15,17H,11-14,16,27H2,1H3,(H2,28,34);2-9,14,16H,1,10-13,15,26H2,(H2,27,33);2-6,13H,1,7-11,25H2,(H2,26,31)
InChIKeyBVNIJAVLWMLIIX-UHFFFAOYSA-N
XLogP8.68
TPSA375.19 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001378.49
LogP ≤ 58.68
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-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)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-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (CID 157475408) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)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-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is C=CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)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-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is BVNIJAVLWMLIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3.C25H26N6O3.C21H22F3N5O3/c1-2-6-21(33)31-12-11-26(16-31)13-17(14-26)32-24(27)22(25(28)34)23(30-32)20-10-9-19(15-29-20)35-18-7-4-3-5-8-18;1-2-20(32)30-11-10-25(15-30)12-16(13-25)31-23(26)21(24(27)33)22(29-31)19-9-8-18(14-28-19)34-17-6-4-3-5-7-17;1-2-15(30)28-9-20(10-28)7-13(8-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-11-21(22,23)24/h3-5,7-10,15,17H,11-14,16,27H2,1H3,(H2,28,34);2-9,14,16H,1,10-13,15,26H2,(H2,27,33);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-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 1378.49 g/mol, XLogP of 8.68, 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-(5-phenoxy-2-pyridinyl)pyrazole-4-carboxamide;5-amino-3-(5-phenoxy-2-pyridinyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide;5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 157475408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).