tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate

C18H20F4N4O3 — CID 162413100

IUPACtert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(COC(C)(C#N)C(F)(F)F)c1nc(C#N)ccc1F
InChIInChI=1S/C18H20F4N4O3/c1-15(2,3)29-14(27)26-16(4,10-28-17(5,9-24)18(20,21)22)13-12(19)7-6-11(8-23)25-13/h6-7H,10H2,1-5H3,(H,26,27)/t16-,17?/m1/s1
InChIKeyMGGBIFQQZDJFQB-TZHYSIJRSA-N
MW416.38 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate

tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate (PubChem CID 162413100) has the molecular formula C18H20F4N4O3 and a molecular weight of 416.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate
PubChem CID162413100
Molecular FormulaC18H20F4N4O3
Molecular Weight416.38 g/mol
Exact Mass416.15
IUPAC Nametert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(COC(C)(C#N)C(F)(F)F)c1nc(C#N)ccc1F
InChIInChI=1S/C18H20F4N4O3/c1-15(2,3)29-14(27)26-16(4,10-28-17(5,9-24)18(20,21)22)13-12(19)7-6-11(8-23)25-13/h6-7H,10H2,1-5H3,(H,26,27)/t16-,17?/m1/s1
InChIKeyMGGBIFQQZDJFQB-TZHYSIJRSA-N
XLogP3.69
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate (CID 162413100) is tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](C)(COC(C)(C#N)C(F)(F)F)c1nc(C#N)ccc1F.
What is the InChIKey of tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate?
The InChIKey is MGGBIFQQZDJFQB-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H20F4N4O3/c1-15(2,3)29-14(27)26-16(4,10-28-17(5,9-24)18(20,21)22)13-12(19)7-6-11(8-23)25-13/h6-7H,10H2,1-5H3,(H,26,27)/t16-,17?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate has a molecular weight of 416.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(6-cyano-3-fluoro-2-pyridinyl)-1-(2-cyano-1,1,1-trifluoropropan-2-yl)oxypropan-2-yl]carbamate is sourced from PubChem (CID 162413100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).