(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide

C26H24FN5O3 — CID 67981744

IUPAC(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cncn1C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H24FN5O3/c1-17(33)29-24(14-20-15-28-16-32(20)2)26(34)31-25-5-3-4-23(30-25)18-6-10-21(11-7-18)35-22-12-8-19(27)9-13-22/h3-13,15-16,24H,14H2,1-2H3,(H,29,33)(H,30,31,34)/t24-/m0/s1
InChIKeyLLSDEMRGSHXBIT-DEOSSOPVSA-N
MW473.51 g/mol
LogP4.10
Rot. Bonds8

About (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide

(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide (PubChem CID 67981744) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide
PubChem CID67981744
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cncn1C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H24FN5O3/c1-17(33)29-24(14-20-15-28-16-32(20)2)26(34)31-25-5-3-4-23(30-25)18-6-10-21(11-7-18)35-22-12-8-19(27)9-13-22/h3-13,15-16,24H,14H2,1-2H3,(H,29,33)(H,30,31,34)/t24-/m0/s1
InChIKeyLLSDEMRGSHXBIT-DEOSSOPVSA-N
XLogP4.10
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide (CID 67981744) is (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide is CC(=O)N[C@@H](Cc1cncn1C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide?
The InChIKey is LLSDEMRGSHXBIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-17(33)29-24(14-20-15-28-16-32(20)2)26(34)31-25-5-3-4-23(30-25)18-6-10-21(11-7-18)35-22-12-8-19(27)9-13-22/h3-13,15-16,24H,14H2,1-2H3,(H,29,33)(H,30,31,34)/t24-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide?
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide has a molecular weight of 473.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(3-methylimidazol-4-yl)propanamide is sourced from PubChem (CID 67981744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).