3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide

C33H40FN7O4 — CID 145052773

IUPAC3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
SMILESC=N/C(=N\C=N\c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(O[C@H]2CCN(C(=O)C(O)C(C)C)C[C@H]2F)c(C#N)c1
InChIInChI=1S/C33H40FN7O4/c1-22(2)31(42)33(43)41-11-10-30(28(34)18-41)45-29-9-4-23(16-24(29)17-35)32(36-3)38-21-37-25-5-7-26(8-6-25)39-12-14-40(15-13-39)27-19-44-20-27/h4-9,16,21-22,27-28,30-31,42H,3,10-15,18-20H2,1-2H3/b37-21+,38-32-/t28-,30+,31?/m1/s1
InChIKeyUBEYGMVAZYPCDO-WBHNWTFMSA-N
MW617.73 g/mol
LogP3.22
Rot. Bonds9

About 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide

3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 145052773) has the molecular formula C33H40FN7O4 and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
PubChem CID145052773
Molecular FormulaC33H40FN7O4
Molecular Weight617.73 g/mol
Exact Mass617.31
IUPAC Name3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
SMILESC=N/C(=N\C=N\c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(O[C@H]2CCN(C(=O)C(O)C(C)C)C[C@H]2F)c(C#N)c1
InChIInChI=1S/C33H40FN7O4/c1-22(2)31(42)33(43)41-11-10-30(28(34)18-41)45-29-9-4-23(16-24(29)17-35)32(36-3)38-21-37-25-5-7-26(8-6-25)39-12-14-40(15-13-39)27-19-44-20-27/h4-9,16,21-22,27-28,30-31,42H,3,10-15,18-20H2,1-2H3/b37-21+,38-32-/t28-,30+,31?/m1/s1
InChIKeyUBEYGMVAZYPCDO-WBHNWTFMSA-N
XLogP3.22
TPSA126.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-cyano-4-[(3R,4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide
CID 145052749
3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine
CID 145052816
2-[3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353747
2-[(3R,4S)-3-fluoro-1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262217
2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979889
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121246819
2-[(3S,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979100
2-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979314
3-fluoro-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979400
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262345
2-[(3R,4S)-3-fluoro-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979890
2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118978911

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
The IUPAC name of 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide (CID 145052773) is 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide.
What is the SMILES notation for 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
The canonical SMILES for 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide is C=N/C(=N\C=N\c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(O[C@H]2CCN(C(=O)C(O)C(C)C)C[C@H]2F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
The InChIKey is UBEYGMVAZYPCDO-WBHNWTFMSA-N. The full InChI is InChI=1S/C33H40FN7O4/c1-22(2)31(42)33(43)41-11-10-30(28(34)18-41)45-29-9-4-23(16-24(29)17-35)32(36-3)38-21-37-25-5-7-26(8-6-25)39-12-14-40(15-13-39)27-19-44-20-27/h4-9,16,21-22,27-28,30-31,42H,3,10-15,18-20H2,1-2H3/b37-21+,38-32-/t28-,30+,31?/m1/s1.
What are the key properties of 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide?
3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 617.73 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxy-3-methylbutanoyl)piperidin-4-yl]oxy-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 145052773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).