N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide

C19H22FN5O — CID 129229554

IUPACN-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide
SMILESC/C=c1/ccn(Cc2ccc(C(N)=NNC(C)=O)cc2F)/c1=C/C=N/C
InChIInChI=1S/C19H22FN5O/c1-4-14-8-10-25(18(14)7-9-22-3)12-16-6-5-15(11-17(16)20)19(21)24-23-13(2)26/h4-11H,12H2,1-3H3,(H2,21,24)(H,23,26)/b14-4-,18-7+,22-9+
InChIKeyURYZYTDSLMGPRS-VRFYEQNWSA-N
MW355.42 g/mol
LogP0.71
Rot. Bonds5

About N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide

N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide (PubChem CID 129229554) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide
PubChem CID129229554
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC NameN-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide
SMILESC/C=c1/ccn(Cc2ccc(C(N)=NNC(C)=O)cc2F)/c1=C/C=N/C
InChIInChI=1S/C19H22FN5O/c1-4-14-8-10-25(18(14)7-9-22-3)12-16-6-5-15(11-17(16)20)19(21)24-23-13(2)26/h4-11H,12H2,1-3H3,(H2,21,24)(H,23,26)/b14-4-,18-7+,22-9+
InChIKeyURYZYTDSLMGPRS-VRFYEQNWSA-N
XLogP0.71
TPSA84.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide?
The IUPAC name of N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide (CID 129229554) is N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide.
What is the SMILES notation for N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide?
The canonical SMILES for N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide is C/C=c1/ccn(Cc2ccc(C(N)=NNC(C)=O)cc2F)/c1=C/C=N/C.
What is the InChIKey of N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide?
The InChIKey is URYZYTDSLMGPRS-VRFYEQNWSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-4-14-8-10-25(18(14)7-9-22-3)12-16-6-5-15(11-17(16)20)19(21)24-23-13(2)26/h4-11H,12H2,1-3H3,(H2,21,24)(H,23,26)/b14-4-,18-7+,22-9+.
What are the key properties of N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide?
N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide has a molecular weight of 355.42 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[amino-[4-[[(2E,3Z)-3-ethylidene-2-(2-methyliminoethylidene)pyrrol-1-yl]methyl]-3-fluorophenyl]methylidene]amino]acetamide is sourced from PubChem (CID 129229554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).