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

C28H26F3N3O5 — CID 86721534

IUPACtert-butyl 7-[2-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc3cc(-n4ccc(OCc5cccc(C(F)(F)F)n5)cc4=O)ccc3c2C1
InChIInChI=1S/C28H26F3N3O5/c1-27(2,3)39-26(36)33-11-10-22-21(15-33)20-8-7-18(13-23(20)38-22)34-12-9-19(14-25(34)35)37-16-17-5-4-6-24(32-17)28(29,30)31/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyBCDLWMSMAWSYBS-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.87
Rot. Bonds4

About 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

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 (PubChem CID 86721534) has the molecular formula C28H26F3N3O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 7-[2-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
PubChem CID86721534
Molecular FormulaC28H26F3N3O5
Molecular Weight541.53 g/mol
Exact Mass541.18
IUPAC Nametert-butyl 7-[2-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2oc3cc(-n4ccc(OCc5cccc(C(F)(F)F)n5)cc4=O)ccc3c2C1
InChIInChI=1S/C28H26F3N3O5/c1-27(2,3)39-26(36)33-11-10-22-21(15-33)20-8-7-18(13-23(20)38-22)34-12-9-19(14-25(34)35)37-16-17-5-4-6-24(32-17)28(29,30)31/h4-9,12-14H,10-11,15-16H2,1-3H3
InChIKeyBCDLWMSMAWSYBS-UHFFFAOYSA-N
XLogP5.87
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584723
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-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate
CID 58093403
7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid
CID 90198981
1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one
CID 76900554
tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721578
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2-propan-2-yl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-7-yl)pyridin-2-one
CID 90201232
1-(2-ethyl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
CID 90198810
tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721576
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCc2oc3cc(-n4ccc(OCc5cccc(C(F)(F)F)n5)cc4=O)ccc3c2C1.
What is the InChIKey of 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?
The InChIKey is BCDLWMSMAWSYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O5/c1-27(2,3)39-26(36)33-11-10-22-21(15-33)20-8-7-18(13-23(20)38-22)34-12-9-19(14-25(34)35)37-16-17-5-4-6-24(32-17)28(29,30)31/h4-9,12-14H,10-11,15-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 541.53 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86721534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).