(1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine

C31H35F2N7O3 — CID 145052714

IUPAC(1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
SMILESC=C(/N=C(/N=C\C)Nc1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(OC2CCN(C=O)CC2(F)F)c(C#N)c1
InChIInChI=1S/C31H35F2N7O3/c1-3-35-30(37-25-5-7-26(8-6-25)39-12-14-40(15-13-39)27-18-42-19-27)36-22(2)23-4-9-28(24(16-23)17-34)43-29-10-11-38(21-41)20-31(29,32)33/h3-9,16,21,27,29H,2,10-15,18-20H2,1H3,(H,36,37)/b35-3-
InChIKeyRLQMWFMLVUNEGJ-WPLDQWDJSA-N
MW591.66 g/mol
LogP3.85
Rot. Bonds8

About (1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine

(1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (PubChem CID 145052714) has the molecular formula C31H35F2N7O3 and a molecular weight of 591.66 g/mol. Its IUPAC name is (1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name(1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
PubChem CID145052714
Molecular FormulaC31H35F2N7O3
Molecular Weight591.66 g/mol
Exact Mass591.28
IUPAC Name(1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
SMILESC=C(/N=C(/N=C\C)Nc1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(OC2CCN(C=O)CC2(F)F)c(C#N)c1
InChIInChI=1S/C31H35F2N7O3/c1-3-35-30(37-25-5-7-26(8-6-25)39-12-14-40(15-13-39)27-18-42-19-27)36-22(2)23-4-9-28(24(16-23)17-34)43-29-10-11-38(21-41)20-31(29,32)33/h3-9,16,21,27,29H,2,10-15,18-20H2,1H3,(H,36,37)/b35-3-
InChIKeyRLQMWFMLVUNEGJ-WPLDQWDJSA-N
XLogP3.85
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The IUPAC name of (1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (CID 145052714) is (1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine.
What is the SMILES notation for (1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The canonical SMILES for (1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine is C=C(/N=C(/N=C\C)Nc1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(OC2CCN(C=O)CC2(F)F)c(C#N)c1.
What is the InChIKey of (1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The InChIKey is RLQMWFMLVUNEGJ-WPLDQWDJSA-N. The full InChI is InChI=1S/C31H35F2N7O3/c1-3-35-30(37-25-5-7-26(8-6-25)39-12-14-40(15-13-39)27-18-42-19-27)36-22(2)23-4-9-28(24(16-23)17-34)43-29-10-11-38(21-41)20-31(29,32)33/h3-9,16,21,27,29H,2,10-15,18-20H2,1H3,(H,36,37)/b35-3-.
What are the key properties of (1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
(1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine has a molecular weight of 591.66 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[1-[3-cyano-4-(3,3-difluoro-1-formylpiperidin-4-yl)oxyphenyl]ethenyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine is sourced from PubChem (CID 145052714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).