N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide

C15H21F2N5O4 — CID 130206028

IUPACN-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc([N+](=O)[O-])c(OCC(F)F)nc1N(C)CCN(C)C
InChIInChI=1S/C15H21F2N5O4/c1-5-13(23)18-10-8-11(22(24)25)15(26-9-12(16)17)19-14(10)21(4)7-6-20(2)3/h5,8,12H,1,6-7,9H2,2-4H3,(H,18,23)
InChIKeyUWNJWPLKPWNBES-UHFFFAOYSA-N
MW373.36 g/mol
LogP1.76
Rot. Bonds10

About N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide

N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide (PubChem CID 130206028) has the molecular formula C15H21F2N5O4 and a molecular weight of 373.36 g/mol. Its IUPAC name is N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide
PubChem CID130206028
Molecular FormulaC15H21F2N5O4
Molecular Weight373.36 g/mol
Exact Mass373.16
IUPAC NameN-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc([N+](=O)[O-])c(OCC(F)F)nc1N(C)CCN(C)C
InChIInChI=1S/C15H21F2N5O4/c1-5-13(23)18-10-8-11(22(24)25)15(26-9-12(16)17)19-14(10)21(4)7-6-20(2)3/h5,8,12H,1,6-7,9H2,2-4H3,(H,18,23)
InChIKeyUWNJWPLKPWNBES-UHFFFAOYSA-N
XLogP1.76
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-7-nitro-1,4-dihydro-pyrido[2,3-b]pyrazine-2,3-dione
CID 10514056
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861409
N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]acetamide
CID 129239766
N-[3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]pentanamide
CID 21663107
N-(2-fluoroethyl)-6-methoxy-3-nitropyridin-2-amine
CID 23572217
N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine
CID 67356964
[6-(4-Methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
CID 68696436
6-isopropoxy-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 90427196
1-[4-[5-Amino-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperazin-1-yl]ethanone
CID 118253022
N-(2-fluoroethyl)-3-nitro-6-propan-2-yloxypyridin-2-amine
CID 118699450
tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbamate
CID 118861307
tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbamate
CID 118861363

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide (CID 130206028) is N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc([N+](=O)[O-])c(OCC(F)F)nc1N(C)CCN(C)C.
What is the InChIKey of N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide?
The InChIKey is UWNJWPLKPWNBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5O4/c1-5-13(23)18-10-8-11(22(24)25)15(26-9-12(16)17)19-14(10)21(4)7-6-20(2)3/h5,8,12H,1,6-7,9H2,2-4H3,(H,18,23).
What are the key properties of N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide?
N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide has a molecular weight of 373.36 g/mol, XLogP of 1.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitro-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130206028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).