tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate

C21H23F4N3O3 — CID 145145895

IUPACtert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1COc2c1cc(C(CN)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C21H23F4N3O3/c1-20(2,3)31-19(29)28-16-10-30-18-13(16)8-15(14(9-26)21(23,24)25)27-17(18)11-4-6-12(22)7-5-11/h4-8,14,16H,9-10,26H2,1-3H3,(H,28,29)
InChIKeyRUEUBJOVJYRCBW-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate

tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate (PubChem CID 145145895) has the molecular formula C21H23F4N3O3 and a molecular weight of 441.43 g/mol. Its IUPAC name is tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate
PubChem CID145145895
Molecular FormulaC21H23F4N3O3
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC Nametert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1COc2c1cc(C(CN)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C21H23F4N3O3/c1-20(2,3)31-19(29)28-16-10-30-18-13(16)8-15(14(9-26)21(23,24)25)27-17(18)11-4-6-12(22)7-5-11/h4-8,14,16H,9-10,26H2,1-3H3,(H,28,29)
InChIKeyRUEUBJOVJYRCBW-UHFFFAOYSA-N
XLogP4.45
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate with MolForge

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Related Compounds

Barucainide
CID 146795
US10351563, Example 125
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US11141410, Example 60
CID 129273455
1-Butanamine, 4-((1,3-dihydro-6-methyl-4-(phenylmethyl)furo(3,4-c)pyridin-7-yl)oxy)-N-(1-methylethyl)-, hydrochloride (1:2)
CID 198513
1-Propanamine, 3-((1,3-dihydro-6-methyl-4-(phenylmethyl)furo(3,4-c)pyridin-7-yl)oxy)-N-(1-methylethyl)-, dihdyrochloride
CID 3052106
1-Pentanamine, 5-((1,3-dihydro-6-methyl-4-(phenylmethyl)furo(3,4-c)pyridin-7-yl)oxy)-N-(1-methylethyl)-, dihydrochloride
CID 3052112
1-Pentanamine, 5-((1,3-dihydro-6-methyl-4-(phenylmethyl)furo(3,4-c)pyridin-7-yl)oxy)-3-methyl-N-(1-methylethyl)-, dihydrochloride
CID 3052114
1-Butanamine, 4-((1,3-dihydro-6-methyl-4-(phenylmethyl)furo(3,4-c)pyridin-7-yl)oxy)-N-ethyl-,dihydrochloride
CID 3052118
1-Butanamine, 4-((1,3-dihydro-6-methyl-4-(phenylmethyl)furo(3,4-c)pyridin-7-yl)oxy)-N-(1-methylpropyl)-, dihydrochloride
CID 3052120
4-[[1,3-Dihydro-6-methyl-4-benzylfuro[3,4-C]pyridin-7-YL]oxy]-N-isopropylbutylamine monohydrochloride
CID 146794
3-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-propan-2-ylpropan-1-amine
CID 3052107
5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-methyl-N-propan-2-ylpentan-1-amine
CID 3052115

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate (CID 145145895) is tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate is CC(C)(C)OC(=O)NC1COc2c1cc(C(CN)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate?
The InChIKey is RUEUBJOVJYRCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3/c1-20(2,3)31-19(29)28-16-10-30-18-13(16)8-15(14(9-26)21(23,24)25)27-17(18)11-4-6-12(22)7-5-11/h4-8,14,16H,9-10,26H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate?
tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate has a molecular weight of 441.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-amino-1,1,1-trifluoropropan-2-yl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 145145895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).