3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine

C17H11BrClF3N4O2 — CID 170171216

IUPAC3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine
SMILESCC(Nc1nc(Cl)cc2ncc(Br)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C17H11BrClF3N4O2/c1-8(9-2-10(17(20,21)22)4-12(3-9)26(27)28)24-16-13-5-11(18)7-23-14(13)6-15(19)25-16/h2-8H,1H3,(H,24,25)
InChIKeyIRVLWBCFJVGWRE-UHFFFAOYSA-N
MW475.65 g/mol
LogP6.15
Rot. Bonds4

About 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine

3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine (PubChem CID 170171216) has the molecular formula C17H11BrClF3N4O2 and a molecular weight of 475.65 g/mol. Its IUPAC name is 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine.

Molecular Properties

Compound Name3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine
PubChem CID170171216
Molecular FormulaC17H11BrClF3N4O2
Molecular Weight475.65 g/mol
Exact Mass473.97
IUPAC Name3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine
SMILESCC(Nc1nc(Cl)cc2ncc(Br)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C17H11BrClF3N4O2/c1-8(9-2-10(17(20,21)22)4-12(3-9)26(27)28)24-16-13-5-11(18)7-23-14(13)6-15(19)25-16/h2-8H,1H3,(H,24,25)
InChIKeyIRVLWBCFJVGWRE-UHFFFAOYSA-N
XLogP6.15
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-bromo-7-chloro-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365720
6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165179302
2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 169132985
2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 166476505
7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine
CID 163795756
5-[2,7-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-1-ethylpyridin-2-one
CID 142383030
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 170993675
N-[1-(4-bromophenyl)ethyl]-6-chloro-4-(trifluoromethyl)pyridin-2-amine
CID 102715658
7-N,7-N,2-trimethyl-4-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-pyridin-4-ylpyrido[2,3-d]pyrimidine-4,7-diamine
CID 172696423
6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266215
2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 166065008
6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 172843455

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine?
The IUPAC name of 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine (CID 170171216) is 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine.
What is the SMILES notation for 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine?
The canonical SMILES for 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine is CC(Nc1nc(Cl)cc2ncc(Br)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine?
The InChIKey is IRVLWBCFJVGWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF3N4O2/c1-8(9-2-10(17(20,21)22)4-12(3-9)26(27)28)24-16-13-5-11(18)7-23-14(13)6-15(19)25-16/h2-8H,1H3,(H,24,25).
What are the key properties of 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine?
3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine has a molecular weight of 475.65 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine is sourced from PubChem (CID 170171216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).