1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine

C21H19F4N5 — CID 155738945

IUPAC1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine
SMILESC=C(F)N1CCCc2nc(C3(c4nc5ncc(C(F)(F)F)cc5[nH]4)CCC3)ccc21
InChIInChI=1S/C21H19F4N5/c1-12(22)30-9-2-4-14-16(30)5-6-17(27-14)20(7-3-8-20)19-28-15-10-13(21(23,24)25)11-26-18(15)29-19/h5-6,10-11H,1-4,7-9H2,(H,26,28,29)
InChIKeyJMTGJKILRSKXQY-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.03
Rot. Bonds3

About 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine

1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine (PubChem CID 155738945) has the molecular formula C21H19F4N5 and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine.

Molecular Properties

Compound Name1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine
PubChem CID155738945
Molecular FormulaC21H19F4N5
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC Name1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine
SMILESC=C(F)N1CCCc2nc(C3(c4nc5ncc(C(F)(F)F)cc5[nH]4)CCC3)ccc21
InChIInChI=1S/C21H19F4N5/c1-12(22)30-9-2-4-14-16(30)5-6-17(27-14)20(7-3-8-20)19-28-15-10-13(21(23,24)25)11-26-18(15)29-19/h5-6,10-11H,1-4,7-9H2,(H,26,28,29)
InChIKeyJMTGJKILRSKXQY-UHFFFAOYSA-N
XLogP5.03
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine?
The IUPAC name of 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine (CID 155738945) is 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine.
What is the SMILES notation for 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine?
The canonical SMILES for 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine is C=C(F)N1CCCc2nc(C3(c4nc5ncc(C(F)(F)F)cc5[nH]4)CCC3)ccc21.
What is the InChIKey of 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine?
The InChIKey is JMTGJKILRSKXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5/c1-12(22)30-9-2-4-14-16(30)5-6-17(27-14)20(7-3-8-20)19-28-15-10-13(21(23,24)25)11-26-18(15)29-19/h5-6,10-11H,1-4,7-9H2,(H,26,28,29).
What are the key properties of 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine?
1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine has a molecular weight of 417.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethenyl)-6-[1-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine is sourced from PubChem (CID 155738945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).