(1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine

C36H45F2N7O4 — CID 145052697

IUPAC(1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
SMILESC/C=N\C(=N/C(=C(\C)CC)c1cc(F)c(O[C@H]2CCN(C(=O)C(C)O)C[C@H]2F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C36H45F2N7O4/c1-5-23(3)33(25-17-26(19-39)34(30(37)18-25)49-32-11-12-45(20-31(32)38)35(47)24(4)46)42-36(40-6-2)41-27-7-9-28(10-8-27)43-13-15-44(16-14-43)29-21-48-22-29/h6-10,17-18,24,29,31-32,46H,5,11-16,20-22H2,1-4H3,(H,41,42)/b33-23+,40-6-/t24?,31-,32+/m1/s1
InChIKeyJFBXUYAJBFPJDC-JCXOBKBGSA-N
MW677.80 g/mol
LogP4.62
Rot. Bonds9

About (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine

(1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (PubChem CID 145052697) has the molecular formula C36H45F2N7O4 and a molecular weight of 677.80 g/mol. Its IUPAC name is (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name(1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
PubChem CID145052697
Molecular FormulaC36H45F2N7O4
Molecular Weight677.80 g/mol
Exact Mass677.35
IUPAC Name(1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
SMILESC/C=N\C(=N/C(=C(\C)CC)c1cc(F)c(O[C@H]2CCN(C(=O)C(C)O)C[C@H]2F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C36H45F2N7O4/c1-5-23(3)33(25-17-26(19-39)34(30(37)18-25)49-32-11-12-45(20-31(32)38)35(47)24(4)46)42-36(40-6-2)41-27-7-9-28(10-8-27)43-13-15-44(16-14-43)29-21-48-22-29/h6-10,17-18,24,29,31-32,46H,5,11-16,20-22H2,1-4H3,(H,41,42)/b33-23+,40-6-/t24?,31-,32+/m1/s1
InChIKeyJFBXUYAJBFPJDC-JCXOBKBGSA-N
XLogP4.62
TPSA126.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.80
LogP ≤ 54.62
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The IUPAC name of (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (CID 145052697) is (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine.
What is the SMILES notation for (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The canonical SMILES for (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine is C/C=N\C(=N/C(=C(\C)CC)c1cc(F)c(O[C@H]2CCN(C(=O)C(C)O)C[C@H]2F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1.
What is the InChIKey of (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The InChIKey is JFBXUYAJBFPJDC-JCXOBKBGSA-N. The full InChI is InChI=1S/C36H45F2N7O4/c1-5-23(3)33(25-17-26(19-39)34(30(37)18-25)49-32-11-12-45(20-31(32)38)35(47)24(4)46)42-36(40-6-2)41-27-7-9-28(10-8-27)43-13-15-44(16-14-43)29-21-48-22-29/h6-10,17-18,24,29,31-32,46H,5,11-16,20-22H2,1-4H3,(H,41,42)/b33-23+,40-6-/t24?,31-,32+/m1/s1.
What are the key properties of (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
(1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine has a molecular weight of 677.80 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[(E)-1-[3-cyano-5-fluoro-4-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine is sourced from PubChem (CID 145052697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).