(1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine

C36H43FN8O4 — CID 145052496

IUPAC(1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
SMILESC/C=N\C(=N/C(=C(C)C)c1ccc(OC2CCN(C(=O)[C@@H]3CC(=O)N3)CC2F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C36H43FN8O4/c1-4-39-36(40-26-6-8-27(9-7-26)43-13-15-44(16-14-43)28-21-48-22-28)42-34(23(2)3)24-5-10-31(25(17-24)19-38)49-32-11-12-45(20-29(32)37)35(47)30-18-33(46)41-30/h4-10,17,28-30,32H,11-16,18,20-22H2,1-3H3,(H,40,42)(H,41,46)/b39-4-/t29?,30-,32?/m0/s1
InChIKeyMIXBUBLPIGBQEF-VFJVTWCSSA-N
MW670.79 g/mol
LogP3.60
Rot. Bonds8

About (1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine

(1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (PubChem CID 145052496) has the molecular formula C36H43FN8O4 and a molecular weight of 670.79 g/mol. Its IUPAC name is (1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name(1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
PubChem CID145052496
Molecular FormulaC36H43FN8O4
Molecular Weight670.79 g/mol
Exact Mass670.34
IUPAC Name(1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
SMILESC/C=N\C(=N/C(=C(C)C)c1ccc(OC2CCN(C(=O)[C@@H]3CC(=O)N3)CC2F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C36H43FN8O4/c1-4-39-36(40-26-6-8-27(9-7-26)43-13-15-44(16-14-43)28-21-48-22-28)42-34(23(2)3)24-5-10-31(25(17-24)19-38)49-32-11-12-45(20-29(32)37)35(47)30-18-33(46)41-30/h4-10,17,28-30,32H,11-16,18,20-22H2,1-3H3,(H,40,42)(H,41,46)/b39-4-/t29?,30-,32?/m0/s1
InChIKeyMIXBUBLPIGBQEF-VFJVTWCSSA-N
XLogP3.60
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.79
LogP ≤ 53.60
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-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The IUPAC name of (1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (CID 145052496) is (1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-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-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The canonical SMILES for (1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine is C/C=N\C(=N/C(=C(C)C)c1ccc(OC2CCN(C(=O)[C@@H]3CC(=O)N3)CC2F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1.
What is the InChIKey of (1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
The InChIKey is MIXBUBLPIGBQEF-VFJVTWCSSA-N. The full InChI is InChI=1S/C36H43FN8O4/c1-4-39-36(40-26-6-8-27(9-7-26)43-13-15-44(16-14-43)28-21-48-22-28)42-34(23(2)3)24-5-10-31(25(17-24)19-38)49-32-11-12-45(20-29(32)37)35(47)30-18-33(46)41-30/h4-10,17,28-30,32H,11-16,18,20-22H2,1-3H3,(H,40,42)(H,41,46)/b39-4-/t29?,30-,32?/m0/s1.
What are the key properties of (1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?
(1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine has a molecular weight of 670.79 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[1-[3-cyano-4-[3-fluoro-1-[(2S)-4-oxoazetidine-2-carbonyl]piperidin-4-yl]oxyphenyl]-2-methylprop-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine is sourced from PubChem (CID 145052496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).