2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide

C19H23F3N6O — CID 111742839

IUPAC2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H23F3N6O/c1-3-23-19(28-7-6-12(11-28)13-8-25-27(2)10-13)24-9-16(29)26-15-5-4-14(20)17(21)18(15)22/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3,(H,23,24)(H,26,29)
InChIKeyMPVLYXVYLRWGKD-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.23
Rot. Bonds5

About 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111742839) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111742839
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H23F3N6O/c1-3-23-19(28-7-6-12(11-28)13-8-25-27(2)10-13)24-9-16(29)26-15-5-4-14(20)17(21)18(15)22/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3,(H,23,24)(H,26,29)
InChIKeyMPVLYXVYLRWGKD-UHFFFAOYSA-N
XLogP2.23
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111723997
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111741699
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111740686
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111742776
ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164086
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111740780
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742797
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111995515
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743145
N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742833

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111742839) is 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is MPVLYXVYLRWGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O/c1-3-23-19(28-7-6-12(11-28)13-8-25-27(2)10-13)24-9-16(29)26-15-5-4-14(20)17(21)18(15)22/h4-5,8,10,12H,3,6-7,9,11H2,1-2H3,(H,23,24)(H,26,29).
What are the key properties of 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 408.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111742839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).