N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide

C14H13F2N5O4 — CID 157041890

IUPACN-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide
SMILESCNc1c([N+](=O)[O-])ncc(Oc2ccnc(NC(C)=O)c2)c1C(F)F
InChIInChI=1S/C14H13F2N5O4/c1-7(22)20-10-5-8(3-4-18-10)25-9-6-19-14(21(23)24)12(17-2)11(9)13(15)16/h3-6,13,17H,1-2H3,(H,18,20,22)
InChIKeyJEVWQKHYVZSDGR-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.11
Rot. Bonds6

About N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide

N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide (PubChem CID 157041890) has the molecular formula C14H13F2N5O4 and a molecular weight of 353.29 g/mol. Its IUPAC name is N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide
PubChem CID157041890
Molecular FormulaC14H13F2N5O4
Molecular Weight353.29 g/mol
Exact Mass353.09
IUPAC NameN-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide
SMILESCNc1c([N+](=O)[O-])ncc(Oc2ccnc(NC(C)=O)c2)c1C(F)F
InChIInChI=1S/C14H13F2N5O4/c1-7(22)20-10-5-8(3-4-18-10)25-9-6-19-14(21(23)24)12(17-2)11(9)13(15)16/h3-6,13,17H,1-2H3,(H,18,20,22)
InChIKeyJEVWQKHYVZSDGR-UHFFFAOYSA-N
XLogP3.11
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide (CID 157041890) is N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide is CNc1c([N+](=O)[O-])ncc(Oc2ccnc(NC(C)=O)c2)c1C(F)F.
What is the InChIKey of N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide?
The InChIKey is JEVWQKHYVZSDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5O4/c1-7(22)20-10-5-8(3-4-18-10)25-9-6-19-14(21(23)24)12(17-2)11(9)13(15)16/h3-6,13,17H,1-2H3,(H,18,20,22).
What are the key properties of N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide?
N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide has a molecular weight of 353.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(difluoromethyl)-5-(methylamino)-6-nitro-3-pyridinyl]oxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 157041890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).