5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one

C25H16ClF3N4O3 — CID 126517717

IUPAC5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2c(ncc(Cl)c2Oc2ccc3c(c2)C2C(c4nc5ccc(C(F)(F)F)cc5[nH]4)[C@H]2O3)N1
InChIInChI=1S/C25H16ClF3N4O3/c26-14-9-30-23-12(3-6-18(34)33-23)21(14)35-11-2-5-17-13(8-11)19-20(22(19)36-17)24-31-15-4-1-10(25(27,28)29)7-16(15)32-24/h1-2,4-5,7-9,19-20,22H,3,6H2,(H,31,32)(H,30,33,34)/t19?,20?,22-/m0/s1
InChIKeyPKQGOLZIYRDLDR-AOMIVXANSA-N
MW512.88 g/mol
LogP5.95
Rot. Bonds3

About 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 126517717) has the molecular formula C25H16ClF3N4O3 and a molecular weight of 512.88 g/mol. Its IUPAC name is 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID126517717
Molecular FormulaC25H16ClF3N4O3
Molecular Weight512.88 g/mol
Exact Mass512.09
IUPAC Name5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2c(ncc(Cl)c2Oc2ccc3c(c2)C2C(c4nc5ccc(C(F)(F)F)cc5[nH]4)[C@H]2O3)N1
InChIInChI=1S/C25H16ClF3N4O3/c26-14-9-30-23-12(3-6-18(34)33-23)21(14)35-11-2-5-17-13(8-11)19-20(22(19)36-17)24-31-15-4-1-10(25(27,28)29)7-16(15)32-24/h1-2,4-5,7-9,19-20,22H,3,6H2,(H,31,32)(H,30,33,34)/t19?,20?,22-/m0/s1
InChIKeyPKQGOLZIYRDLDR-AOMIVXANSA-N
XLogP5.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 126517717) is 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2c(ncc(Cl)c2Oc2ccc3c(c2)C2C(c4nc5ccc(C(F)(F)F)cc5[nH]4)[C@H]2O3)N1.
What is the InChIKey of 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is PKQGOLZIYRDLDR-AOMIVXANSA-N. The full InChI is InChI=1S/C25H16ClF3N4O3/c26-14-9-30-23-12(3-6-18(34)33-23)21(14)35-11-2-5-17-13(8-11)19-20(22(19)36-17)24-31-15-4-1-10(25(27,28)29)7-16(15)32-24/h1-2,4-5,7-9,19-20,22H,3,6H2,(H,31,32)(H,30,33,34)/t19?,20?,22-/m0/s1.
What are the key properties of 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 512.88 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1aS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-6-chloro-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 126517717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).