tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate

C15H17F4N3O2 — CID 178023621

IUPACtert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC#Cc1cnc(N)cc1F)C(F)(F)F
InChIInChI=1S/C15H17F4N3O2/c1-14(2,3)24-13(23)22-11(15(17,18)19)6-4-5-9-8-21-12(20)7-10(9)16/h7-8,11H,6H2,1-3H3,(H2,20,21)(H,22,23)/t11-/m1/s1
InChIKeyAQTNAJPXTFHQFA-LLVKDONJSA-N
MW347.31 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate

tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate (PubChem CID 178023621) has the molecular formula C15H17F4N3O2 and a molecular weight of 347.31 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate
PubChem CID178023621
Molecular FormulaC15H17F4N3O2
Molecular Weight347.31 g/mol
Exact Mass347.13
IUPAC Nametert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC#Cc1cnc(N)cc1F)C(F)(F)F
InChIInChI=1S/C15H17F4N3O2/c1-14(2,3)24-13(23)22-11(15(17,18)19)6-4-5-9-8-21-12(20)7-10(9)16/h7-8,11H,6H2,1-3H3,(H2,20,21)(H,22,23)/t11-/m1/s1
InChIKeyAQTNAJPXTFHQFA-LLVKDONJSA-N
XLogP3.00
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
CID 178023696
tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate
CID 90087052
tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate
CID 178023719
tert-butyl N-[(E,2S)-5-(2-aminopyrimidin-5-yl)pent-4-en-2-yl]carbamate
CID 178023889
methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11337162
tert-butyl N-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate
CID 91571702
tert-butyl N-[(1R)-4-(6-amino-5-chloro-3-pyridinyl)-1-phenylbut-3-ynyl]carbamate
CID 178024380
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate (CID 178023621) is tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CC#Cc1cnc(N)cc1F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate?
The InChIKey is AQTNAJPXTFHQFA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17F4N3O2/c1-14(2,3)24-13(23)22-11(15(17,18)19)6-4-5-9-8-21-12(20)7-10(9)16/h7-8,11H,6H2,1-3H3,(H2,20,21)(H,22,23)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate?
tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate has a molecular weight of 347.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate is sourced from PubChem (CID 178023621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).