(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide

C24H25FN4O4 — CID 57406426

IUPAC(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide
SMILESCC(C)NC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H25FN4O4/c1-15(2)26-24(32)28-21(14-30)23(31)29-22-5-3-4-20(27-22)16-6-10-18(11-7-16)33-19-12-8-17(25)9-13-19/h3-13,15,21,30H,14H2,1-2H3,(H2,26,28,32)(H,27,29,31)/t21-/m0/s1
InChIKeyWIRFCAXDXAVVRL-NRFANRHFSA-N
MW452.49 g/mol
LogP3.69
Rot. Bonds8

About (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide

(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide (PubChem CID 57406426) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide
PubChem CID57406426
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide
SMILESCC(C)NC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H25FN4O4/c1-15(2)26-24(32)28-21(14-30)23(31)29-22-5-3-4-20(27-22)16-6-10-18(11-7-16)33-19-12-8-17(25)9-13-19/h3-13,15,21,30H,14H2,1-2H3,(H2,26,28,32)(H,27,29,31)/t21-/m0/s1
InChIKeyWIRFCAXDXAVVRL-NRFANRHFSA-N
XLogP3.69
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide (CID 57406426) is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide is CC(C)NC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide?
The InChIKey is WIRFCAXDXAVVRL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-15(2)26-24(32)28-21(14-30)23(31)29-22-5-3-4-20(27-22)16-6-10-18(11-7-16)33-19-12-8-17(25)9-13-19/h3-13,15,21,30H,14H2,1-2H3,(H2,26,28,32)(H,27,29,31)/t21-/m0/s1.
What are the key properties of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide?
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide has a molecular weight of 452.49 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-(propan-2-ylcarbamoylamino)propanamide is sourced from PubChem (CID 57406426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).