(2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide

C26H26FN5O3 — CID 57405902

IUPAC(2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide
SMILESCC(=O)N[C@@H](CC1=CN(C)CN1c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C26H26FN5O3/c1-17(33)29-24(26(28)34)14-20-15-31(2)16-32(20)25-5-3-4-23(30-25)18-6-10-21(11-7-18)35-22-12-8-19(27)9-13-22/h3-13,15,24H,14,16H2,1-2H3,(H2,28,34)(H,29,33)/t24-/m0/s1
InChIKeyGPTBPTLKPSMZCN-DEOSSOPVSA-N
MW475.52 g/mol
LogP3.61
Rot. Bonds8

About (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide

(2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide (PubChem CID 57405902) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide
PubChem CID57405902
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name(2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide
SMILESCC(=O)N[C@@H](CC1=CN(C)CN1c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C26H26FN5O3/c1-17(33)29-24(26(28)34)14-20-15-31(2)16-32(20)25-5-3-4-23(30-25)18-6-10-21(11-7-18)35-22-12-8-19(27)9-13-22/h3-13,15,24H,14,16H2,1-2H3,(H2,28,34)(H,29,33)/t24-/m0/s1
InChIKeyGPTBPTLKPSMZCN-DEOSSOPVSA-N
XLogP3.61
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide?
The IUPAC name of (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide (CID 57405902) is (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide is CC(=O)N[C@@H](CC1=CN(C)CN1c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide?
The InChIKey is GPTBPTLKPSMZCN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-17(33)29-24(26(28)34)14-20-15-31(2)16-32(20)25-5-3-4-23(30-25)18-6-10-21(11-7-18)35-22-12-8-19(27)9-13-22/h3-13,15,24H,14,16H2,1-2H3,(H2,28,34)(H,29,33)/t24-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide?
(2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide has a molecular weight of 475.52 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[3-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-methyl-2H-imidazol-4-yl]propanamide is sourced from PubChem (CID 57405902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).