N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide

C29H32FN3O3 — CID 11213961

IUPACN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide
SMILESCc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCC[18F])cc2)c2cccc(C#N)c2)nc1
InChIInChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1/i30-1
InChIKeyXIYPJXKEMLKFMD-MSNFMOCCSA-N
MW488.59 g/mol
LogP5.30
Rot. Bonds11

About N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide (PubChem CID 11213961) has the molecular formula C29H32FN3O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide
PubChem CID11213961
Molecular FormulaC29H32FN3O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide
SMILESCc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCC[18F])cc2)c2cccc(C#N)c2)nc1
InChIInChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1/i30-1
InChIKeyXIYPJXKEMLKFMD-MSNFMOCCSA-N
XLogP5.30
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide?
The IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide (CID 11213961) is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide.
What is the SMILES notation for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide?
The canonical SMILES for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide is Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCC[18F])cc2)c2cccc(C#N)c2)nc1.
What is the InChIKey of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide?
The InChIKey is XIYPJXKEMLKFMD-MSNFMOCCSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1/i30-1.
What are the key properties of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide?
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide has a molecular weight of 488.59 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-(18F)fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide is sourced from PubChem (CID 11213961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).