(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide

C27H26FN5O3 — CID 57406072

IUPAC(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide
SMILESCCC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H26FN5O3/c1-3-26(34)31-24(15-20-16-33(2)17-29-20)27(35)32-25-6-4-5-23(30-25)18-7-11-21(12-8-18)36-22-13-9-19(28)10-14-22/h4-14,16-17,24H,3,15H2,1-2H3,(H,31,34)(H,30,32,35)/t24-/m0/s1
InChIKeyMREXJCSEAHUQDS-DEOSSOPVSA-N
MW487.54 g/mol
LogP4.49
Rot. Bonds9

About (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide

(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide (PubChem CID 57406072) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide
PubChem CID57406072
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide
SMILESCCC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C27H26FN5O3/c1-3-26(34)31-24(15-20-16-33(2)17-29-20)27(35)32-25-6-4-5-23(30-25)18-7-11-21(12-8-18)36-22-13-9-19(28)10-14-22/h4-14,16-17,24H,3,15H2,1-2H3,(H,31,34)(H,30,32,35)/t24-/m0/s1
InChIKeyMREXJCSEAHUQDS-DEOSSOPVSA-N
XLogP4.49
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide?
The IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide (CID 57406072) is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide.
What is the SMILES notation for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide?
The canonical SMILES for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide is CCC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide?
The InChIKey is MREXJCSEAHUQDS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-3-26(34)31-24(15-20-16-33(2)17-29-20)27(35)32-25-6-4-5-23(30-25)18-7-11-21(12-8-18)36-22-13-9-19(28)10-14-22/h4-14,16-17,24H,3,15H2,1-2H3,(H,31,34)(H,30,32,35)/t24-/m0/s1.
What are the key properties of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide?
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide has a molecular weight of 487.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)-2-(propanoylamino)propanamide is sourced from PubChem (CID 57406072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).