3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane

C39H52F2N8O3 — CID 145052612

IUPAC3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane
SMILESC=C(/N=C(\N=C\C)c1ccc(O[C@H]2CCN(C(=O)CC#N)CC2(F)F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2C)cc1.CC.CCC
InChIInChI=1S/C34H38F2N8O3.C3H8.C2H6/c1-4-39-33(25-5-10-30(26(17-25)18-38)47-31-12-14-43(22-34(31,35)36)32(45)11-13-37)41-24(3)40-27-6-8-28(9-7-27)44-16-15-42(19-23(44)2)29-20-46-21-29;1-3-2;1-2/h4-10,17,23,29,31,40H,3,11-12,14-16,19-22H2,1-2H3;3H2,1-2H3;1-2H3/b39-4+,41-33-;;/t23?,31-;;/m0../s1
InChIKeyHZUFPTYNMRSKAT-OAZLJQTLSA-N
MW718.89 g/mol
LogP6.86
Rot. Bonds9

About 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane

3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane (PubChem CID 145052612) has the molecular formula C39H52F2N8O3 and a molecular weight of 718.89 g/mol. Its IUPAC name is 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane.

Molecular Properties

Compound Name3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane
PubChem CID145052612
Molecular FormulaC39H52F2N8O3
Molecular Weight718.89 g/mol
Exact Mass718.41
IUPAC Name3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane
SMILESC=C(/N=C(\N=C\C)c1ccc(O[C@H]2CCN(C(=O)CC#N)CC2(F)F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2C)cc1.CC.CCC
InChIInChI=1S/C34H38F2N8O3.C3H8.C2H6/c1-4-39-33(25-5-10-30(26(17-25)18-38)47-31-12-14-43(22-34(31,35)36)32(45)11-13-37)41-24(3)40-27-6-8-28(9-7-27)44-16-15-42(19-23(44)2)29-20-46-21-29;1-3-2;1-2/h4-10,17,23,29,31,40H,3,11-12,14-16,19-22H2,1-2H3;3H2,1-2H3;1-2H3/b39-4+,41-33-;;/t23?,31-;;/m0../s1
InChIKeyHZUFPTYNMRSKAT-OAZLJQTLSA-N
XLogP6.86
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane?
The IUPAC name of 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane (CID 145052612) is 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane.
What is the SMILES notation for 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane?
The canonical SMILES for 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane is C=C(/N=C(\N=C\C)c1ccc(O[C@H]2CCN(C(=O)CC#N)CC2(F)F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2C)cc1.CC.CCC.
What is the InChIKey of 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane?
The InChIKey is HZUFPTYNMRSKAT-OAZLJQTLSA-N. The full InChI is InChI=1S/C34H38F2N8O3.C3H8.C2H6/c1-4-39-33(25-5-10-30(26(17-25)18-38)47-31-12-14-43(22-34(31,35)36)32(45)11-13-37)41-24(3)40-27-6-8-28(9-7-27)44-16-15-42(19-23(44)2)29-20-46-21-29;1-3-2;1-2/h4-10,17,23,29,31,40H,3,11-12,14-16,19-22H2,1-2H3;3H2,1-2H3;1-2H3/b39-4+,41-33-;;/t23?,31-;;/m0../s1.
What are the key properties of 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane?
3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane has a molecular weight of 718.89 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-N-ethylidene-N'-[1-[4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide;ethane;propane is sourced from PubChem (CID 145052612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).