(1Z)-2-[(E)-1-[3-cyano-4-(3-fluoro-1-formylpiperidin-4-yl)oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine

C34H42FN7O3 — CID 139353658

About (1Z)-2-[(E)-1-[3-cyano-4-(3-fluoro-1-formylpiperidin-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-4-(3-fluoro-1-formylpiperidin-4-yl)oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (PubChem CID 139353658) has the molecular formula C34H42FN7O3 and a molecular weight of 615.75 g/mol. Its IUPAC name is (1Z)-2-[(E)-1-[3-cyano-4-(3-fluoro-1-formylpiperidin-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-4-(3-fluoro-1-formylpiperidin-4-yl)oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
• PubChem CID: 139353658
• Molecular Formula: C34H42FN7O3
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.33
• IUPAC Name: (1Z)-2-[(E)-1-[3-cyano-4-(3-fluoro-1-formylpiperidin-4-yl)oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine
• SMILES: C/C=N\C(=N/C(=C(\C)CC)c1ccc(OC2CCN(C=O)CC2F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1
• InChI: InChI=1S/C34H42FN7O3/c1-4-24(3)33(25-6-11-31(26(18-25)19-36)45-32-12-13-40(23-43)20-30(32)35)39-34(37-5-2)38-27-7-9-28(10-8-27)41-14-16-42(17-15-41)29-21-44-22-29/h5-11,18,23,29-30,32H,4,12-17,20-22H2,1-3H3,(H,38,39)/b33-24+,37-5-
• InChIKey: VDVKAEHTHVRITH-YPRGDDHWSA-N
• XLogP: 4.73
• TPSA: 105.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[(E)-1-[3-cyano-4-(3-fluoro-1-formylpiperidin-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-4-(3-fluoro-1-formylpiperidin-4-yl)oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine (CID 139353658) is (1Z)-2-[(E)-1-[3-cyano-4-(3-fluoro-1-formylpiperidin-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-4-(3-fluoro-1-formylpiperidin-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-4-(3-fluoro-1-formylpiperidin-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)c1ccc(OC2CCN(C=O)CC2F)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1.

What is the InChIKey of (1Z)-2-[(E)-1-[3-cyano-4-(3-fluoro-1-formylpiperidin-4-yl)oxyphenyl]-2-methylbut-1-enyl]-1-ethylidene-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]guanidine?

The InChIKey is VDVKAEHTHVRITH-YPRGDDHWSA-N. The full InChI is InChI=1S/C34H42FN7O3/c1-4-24(3)33(25-6-11-31(26(18-25)19-36)45-32-12-13-40(23-43)20-30(32)35)39-34(37-5-2)38-27-7-9-28(10-8-27)41-14-16-42(17-15-41)29-21-44-22-29/h5-11,18,23,29-30,32H,4,12-17,20-22H2,1-3H3,(H,38,39)/b33-24+,37-5-.

What are the key properties of (1Z)-2-[(E)-1-[3-cyano-4-(3-fluoro-1-formylpiperidin-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-4-(3-fluoro-1-formylpiperidin-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 615.75 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-2-[(E)-1-[3-cyano-4-(3-fluoro-1-formylpiperidin-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 139353658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).