N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide

C20H26ClFN4O2 — CID 166894284

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide
SMILESC=C/C=C(\C)N(CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1)NC
InChIInChI=1S/C20H26ClFN4O2/c1-4-6-14(2)26(23-3)13-19(28)25(16-9-10-16)12-18(27)24-11-15-7-5-8-17(21)20(15)22/h4-8,16,23H,1,9-13H2,2-3H3,(H,24,27)/b14-6+
InChIKeyUUCDLJXNYSNJRI-MKMNVTDBSA-N
MW408.91 g/mol
LogP2.61
Rot. Bonds10

About N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide

N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide (PubChem CID 166894284) has the molecular formula C20H26ClFN4O2 and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide
PubChem CID166894284
Molecular FormulaC20H26ClFN4O2
Molecular Weight408.91 g/mol
Exact Mass408.17
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide
SMILESC=C/C=C(\C)N(CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1)NC
InChIInChI=1S/C20H26ClFN4O2/c1-4-6-14(2)26(23-3)13-19(28)25(16-9-10-16)12-18(27)24-11-15-7-5-8-17(21)20(15)22/h4-8,16,23H,1,9-13H2,2-3H3,(H,24,27)/b14-6+
InChIKeyUUCDLJXNYSNJRI-MKMNVTDBSA-N
XLogP2.61
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclobutyl(formyl)amino]acetamide
CID 166957676
2-(3-acetyl-6-aminoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130300021
2-(3-acetyl-6-bromo-2,3-dihydroindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 163651042
2-(3-acetyl-5-aminoindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130300230
7-chloro-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 139507748
N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-2-aminoacetamide
CID 130300138
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide
CID 130322799
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130299543
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(methylamino)indazole-3-carboxamide
CID 130323110
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindole-6-carboxamide
CID 166957682
2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130299619
2-[3-acetyl-5-(2-hydroxypyrrolidin-1-yl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 138636225

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide (CID 166894284) is N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide is C=C/C=C(\C)N(CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1)NC.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide?
The InChIKey is UUCDLJXNYSNJRI-MKMNVTDBSA-N. The full InChI is InChI=1S/C20H26ClFN4O2/c1-4-6-14(2)26(23-3)13-19(28)25(16-9-10-16)12-18(27)24-11-15-7-5-8-17(21)20(15)22/h4-8,16,23H,1,9-13H2,2-3H3,(H,24,27)/b14-6+.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide?
N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide has a molecular weight of 408.91 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-2-[cyclopropyl-[2-[methylamino-[(2E)-penta-2,4-dien-2-yl]amino]acetyl]amino]acetamide is sourced from PubChem (CID 166894284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).