(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

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

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Related Compounds

Cambritaxestat
CID 122199235
4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-benzamide
CID 9890357
12-Benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11761265
2-[5-(4-methoxyphenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 134143802
3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(4-methoxyphenyl)methyl]propanamide
CID 16009052
2-(2-(4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidin-2-yloxy)phenyl)acetamide
CID 53239985
Bru-tha-92256091-17
CID 156906836
2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
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2-(4-ethoxyphenyl)-N-[3-(1-imidazolyl)propyl]-4-quinolinecarboxamide
CID 3728297
[(S)-1-[(4-Benzyloxy-benzyl)-(phenethylcarbamoyl-methyl)-carbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 9939360
[(S)-1-{(4-Benzyloxy-benzyl)-[(2-phenyl-propylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10100867
2-(4-Ethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 10321190

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).