(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide

C18H26F3N3O2 — CID 170628998

IUPAC(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide
SMILESCC/C=C/C(F)=C(\C=C(/C)CN)C(=O)NCC(=O)N1CC(F)(F)CC1C
InChIInChI=1S/C18H26F3N3O2/c1-4-5-6-15(19)14(7-12(2)9-22)17(26)23-10-16(25)24-11-18(20,21)8-13(24)3/h5-7,13H,4,8-11,22H2,1-3H3,(H,23,26)/b6-5+,12-7+,15-14-
InChIKeyGXFUEWGJFASMHX-RVONPFPUSA-N
MW373.42 g/mol
LogP2.45
Rot. Bonds7

About (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide

(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide (PubChem CID 170628998) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide
PubChem CID170628998
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Name(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide
SMILESCC/C=C/C(F)=C(\C=C(/C)CN)C(=O)NCC(=O)N1CC(F)(F)CC1C
InChIInChI=1S/C18H26F3N3O2/c1-4-5-6-15(19)14(7-12(2)9-22)17(26)23-10-16(25)24-11-18(20,21)8-13(24)3/h5-7,13H,4,8-11,22H2,1-3H3,(H,23,26)/b6-5+,12-7+,15-14-
InChIKeyGXFUEWGJFASMHX-RVONPFPUSA-N
XLogP2.45
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide?
The IUPAC name of (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide (CID 170628998) is (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide is CC/C=C/C(F)=C(\C=C(/C)CN)C(=O)NCC(=O)N1CC(F)(F)CC1C.
What is the InChIKey of (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide?
The InChIKey is GXFUEWGJFASMHX-RVONPFPUSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-4-5-6-15(19)14(7-12(2)9-22)17(26)23-10-16(25)24-11-18(20,21)8-13(24)3/h5-7,13H,4,8-11,22H2,1-3H3,(H,23,26)/b6-5+,12-7+,15-14-.
What are the key properties of (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide?
(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide has a molecular weight of 373.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide is sourced from PubChem (CID 170628998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).