tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

C25H23F2N3O2 — CID 71204533

IUPACtert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C#N)c1
InChIInChI=1S/C25H23F2N3O2/c1-25(2,3)32-24(31)30-22(13-17-11-19(26)14-20(27)12-17)23-21(8-5-9-29-23)18-7-4-6-16(10-18)15-28/h4-12,14,22H,13H2,1-3H3,(H,30,31)/t22-/m0/s1
InChIKeyOQNXJWLVIDYXEX-QFIPXVFZSA-N
MW435.47 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 71204533) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID71204533
Molecular FormulaC25H23F2N3O2
Molecular Weight435.47 g/mol
Exact Mass435.18
IUPAC Nametert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C#N)c1
InChIInChI=1S/C25H23F2N3O2/c1-25(2,3)32-24(31)30-22(13-17-11-19(26)14-20(27)12-17)23-21(8-5-9-29-23)18-7-4-6-16(10-18)15-28/h4-12,14,22H,13H2,1-3H3,(H,30,31)/t22-/m0/s1
InChIKeyOQNXJWLVIDYXEX-QFIPXVFZSA-N
XLogP5.71
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]carbamate
CID 71185134
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-(4-oxopyrido[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
CID 154628975
(4S)-5-(3-chloro-5-fluorophenyl)-4-[3-(3-cyanophenyl)-2-pyridinyl]-2-methylpentane-2-sulfinamide
CID 140641985
tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185281
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-cyano-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90385738
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158805263
tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 90162684
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate
CID 154629000
1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 71204533) is tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is OQNXJWLVIDYXEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F2N3O2/c1-25(2,3)32-24(31)30-22(13-17-11-19(26)14-20(27)12-17)23-21(8-5-9-29-23)18-7-4-6-16(10-18)15-28/h4-12,14,22H,13H2,1-3H3,(H,30,31)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 435.47 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 71204533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).