[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate

C34H39F2N5O5 — CID 134566633

IUPAC[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate
SMILESCC/N=C(\Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1cc(OCC2CCN(C)CC2)c(OC)cc1N
InChIInChI=1S/C34H39F2N5O5/c1-4-38-31(25-18-30(29(44-3)19-27(25)37)45-20-21-11-15-41(2)16-12-21)46-28-10-9-24(17-26(28)36)40-33(43)34(13-14-34)32(42)39-23-7-5-22(35)6-8-23/h5-10,17-19,21H,4,11-16,20,37H2,1-3H3,(H,39,42)(H,40,43)/b38-31-
InChIKeyISYIALMTLDRPOK-NXKIGICWSA-N
MW635.71 g/mol
LogP5.48
Rot. Bonds11

About [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate

[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate (PubChem CID 134566633) has the molecular formula C34H39F2N5O5 and a molecular weight of 635.71 g/mol. Its IUPAC name is [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate.

Molecular Properties

Compound Name[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate
PubChem CID134566633
Molecular FormulaC34H39F2N5O5
Molecular Weight635.71 g/mol
Exact Mass635.29
IUPAC Name[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate
SMILESCC/N=C(\Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1cc(OCC2CCN(C)CC2)c(OC)cc1N
InChIInChI=1S/C34H39F2N5O5/c1-4-38-31(25-18-30(29(44-3)19-27(25)37)45-20-21-11-15-41(2)16-12-21)46-28-10-9-24(17-26(28)36)40-33(43)34(13-14-34)32(42)39-23-7-5-22(35)6-8-23/h5-10,17-19,21H,4,11-16,20,37H2,1-3H3,(H,39,42)(H,40,43)/b38-31-
InChIKeyISYIALMTLDRPOK-NXKIGICWSA-N
XLogP5.48
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.71
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate?
The IUPAC name of [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate (CID 134566633) is [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate.
What is the SMILES notation for [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate?
The canonical SMILES for [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate is CC/N=C(\Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1cc(OCC2CCN(C)CC2)c(OC)cc1N.
What is the InChIKey of [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate?
The InChIKey is ISYIALMTLDRPOK-NXKIGICWSA-N. The full InChI is InChI=1S/C34H39F2N5O5/c1-4-38-31(25-18-30(29(44-3)19-27(25)37)45-20-21-11-15-41(2)16-12-21)46-28-10-9-24(17-26(28)36)40-33(43)34(13-14-34)32(42)39-23-7-5-22(35)6-8-23/h5-10,17-19,21H,4,11-16,20,37H2,1-3H3,(H,39,42)(H,40,43)/b38-31-.
What are the key properties of [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate?
[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate has a molecular weight of 635.71 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenyl] 2-amino-N-ethyl-4-methoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzenecarboximidate is sourced from PubChem (CID 134566633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).