tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate

C27H24F3N3O4 — CID 86721514

IUPACtert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc3cc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)ccc3c2C1
InChIInChI=1S/C27H24F3N3O4/c1-26(2,3)37-25(35)32-10-9-22-20(15-32)19-6-5-18(13-23(19)36-22)33-11-8-16(12-24(33)34)21-7-4-17(14-31-21)27(28,29)30/h4-8,11-14H,9-10,15H2,1-3H3
InChIKeySZUMODJHLHEICS-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.96
Rot. Bonds2

About tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate

tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (PubChem CID 86721514) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
PubChem CID86721514
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Nametert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc3cc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)ccc3c2C1
InChIInChI=1S/C27H24F3N3O4/c1-26(2,3)37-25(35)32-10-9-22-20(15-32)19-6-5-18(13-23(19)36-22)33-11-8-16(12-24(33)34)21-7-4-17(14-31-21)27(28,29)30/h4-8,11-14H,9-10,15H2,1-3H3
InChIKeySZUMODJHLHEICS-UHFFFAOYSA-N
XLogP5.96
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 86721498
tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 66873953
tert-butyl 7-[2-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 86721534
tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 70583041
tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 90292401
tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 141242572
tert-butyl 9-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine-3-carboxylate
CID 86721607
tert-butyl 6-methyl-8-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-1-yl]-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
CID 70805297
tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 58093376
1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
CID 163425163
tert-butyl 7-[4-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 143833729
1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride
CID 67971044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (CID 86721514) is tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2oc3cc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)ccc3c2C1.
What is the InChIKey of tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The InChIKey is SZUMODJHLHEICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-26(2,3)37-25(35)32-10-9-22-20(15-32)19-6-5-18(13-23(19)36-22)33-11-8-16(12-24(33)34)21-7-4-17(14-31-21)27(28,29)30/h4-8,11-14H,9-10,15H2,1-3H3.
What are the key properties of tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate has a molecular weight of 511.50 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 86721514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).