8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine

C21H14ClF3N4 — CID 20636423

IUPAC8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine
SMILESFC(F)(F)c1cccc(Nc2ncc(Cc3ccc(Cl)nc3)c3ncccc23)c1
InChIInChI=1S/C21H14ClF3N4/c22-18-7-6-13(11-27-18)9-14-12-28-20(17-5-2-8-26-19(14)17)29-16-4-1-3-15(10-16)21(23,24)25/h1-8,10-12H,9H2,(H,28,29)
InChIKeyFBGWDQRTCLNMOU-UHFFFAOYSA-N
MW414.82 g/mol
LogP6.03
Rot. Bonds4

About 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine

8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine (PubChem CID 20636423) has the molecular formula C21H14ClF3N4 and a molecular weight of 414.82 g/mol. Its IUPAC name is 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine.

Molecular Properties

Compound Name8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine
PubChem CID20636423
Molecular FormulaC21H14ClF3N4
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Name8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine
SMILESFC(F)(F)c1cccc(Nc2ncc(Cc3ccc(Cl)nc3)c3ncccc23)c1
InChIInChI=1S/C21H14ClF3N4/c22-18-7-6-13(11-27-18)9-14-12-28-20(17-5-2-8-26-19(14)17)29-16-4-1-3-15(10-16)21(23,24)25/h1-8,10-12H,9H2,(H,28,29)
InChIKeyFBGWDQRTCLNMOU-UHFFFAOYSA-N
XLogP6.03
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.82
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine?
The IUPAC name of 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine (CID 20636423) is 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine.
What is the SMILES notation for 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine?
The canonical SMILES for 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine is FC(F)(F)c1cccc(Nc2ncc(Cc3ccc(Cl)nc3)c3ncccc23)c1.
What is the InChIKey of 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine?
The InChIKey is FBGWDQRTCLNMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4/c22-18-7-6-13(11-27-18)9-14-12-28-20(17-5-2-8-26-19(14)17)29-16-4-1-3-15(10-16)21(23,24)25/h1-8,10-12H,9H2,(H,28,29).
What are the key properties of 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine?
8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine has a molecular weight of 414.82 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-chloro-3-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-amine is sourced from PubChem (CID 20636423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).