(E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol

C14H16Cl2F2N4O3 — CID 51056351

IUPAC(E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol
SMILESCN/C(=C(/C(O)C(F)(F)Cl)[N+](=O)[O-])N(Cc1ccc(Cl)nc1)C1CC1
InChIInChI=1S/C14H16Cl2F2N4O3/c1-19-13(11(22(24)25)12(23)14(16,17)18)21(9-3-4-9)7-8-2-5-10(15)20-6-8/h2,5-6,9,12,19,23H,3-4,7H2,1H3/b13-11+
InChIKeyKSUUDUGGLLSTKZ-ACCUITESSA-N
MW397.21 g/mol
LogP2.56
Rot. Bonds8

About (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol

(E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol (PubChem CID 51056351) has the molecular formula C14H16Cl2F2N4O3 and a molecular weight of 397.21 g/mol. Its IUPAC name is (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol.

Molecular Properties

Compound Name(E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol
PubChem CID51056351
Molecular FormulaC14H16Cl2F2N4O3
Molecular Weight397.21 g/mol
Exact Mass396.06
IUPAC Name(E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol
SMILESCN/C(=C(/C(O)C(F)(F)Cl)[N+](=O)[O-])N(Cc1ccc(Cl)nc1)C1CC1
InChIInChI=1S/C14H16Cl2F2N4O3/c1-19-13(11(22(24)25)12(23)14(16,17)18)21(9-3-4-9)7-8-2-5-10(15)20-6-8/h2,5-6,9,12,19,23H,3-4,7H2,1H3/b13-11+
InChIKeyKSUUDUGGLLSTKZ-ACCUITESSA-N
XLogP2.56
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol?
The IUPAC name of (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol (CID 51056351) is (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol.
What is the SMILES notation for (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol?
The canonical SMILES for (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol is CN/C(=C(/C(O)C(F)(F)Cl)[N+](=O)[O-])N(Cc1ccc(Cl)nc1)C1CC1.
What is the InChIKey of (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol?
The InChIKey is KSUUDUGGLLSTKZ-ACCUITESSA-N. The full InChI is InChI=1S/C14H16Cl2F2N4O3/c1-19-13(11(22(24)25)12(23)14(16,17)18)21(9-3-4-9)7-8-2-5-10(15)20-6-8/h2,5-6,9,12,19,23H,3-4,7H2,1H3/b13-11+.
What are the key properties of (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol?
(E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol has a molecular weight of 397.21 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-[(6-chloro-3-pyridinyl)methyl-cyclopropylamino]-1,1-difluoro-4-(methylamino)-3-nitrobut-3-en-2-ol is sourced from PubChem (CID 51056351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).