(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide

C25H27FN4O4 — CID 57406249

IUPAC(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide
SMILESCC(C)(C)NC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H27FN4O4/c1-25(2,3)30-24(33)28-21(15-31)23(32)29-22-6-4-5-20(27-22)16-7-11-18(12-8-16)34-19-13-9-17(26)10-14-19/h4-14,21,31H,15H2,1-3H3,(H,27,29,32)(H2,28,30,33)/t21-/m0/s1
InChIKeyORDXRTWSEFNTNU-NRFANRHFSA-N
MW466.51 g/mol
LogP4.08
Rot. Bonds7

About (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide

(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide (PubChem CID 57406249) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide
PubChem CID57406249
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide
SMILESCC(C)(C)NC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H27FN4O4/c1-25(2,3)30-24(33)28-21(15-31)23(32)29-22-6-4-5-20(27-22)16-7-11-18(12-8-16)34-19-13-9-17(26)10-14-19/h4-14,21,31H,15H2,1-3H3,(H,27,29,32)(H2,28,30,33)/t21-/m0/s1
InChIKeyORDXRTWSEFNTNU-NRFANRHFSA-N
XLogP4.08
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide (CID 57406249) is (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide is CC(C)(C)NC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide?
The InChIKey is ORDXRTWSEFNTNU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-25(2,3)30-24(33)28-21(15-31)23(32)29-22-6-4-5-20(27-22)16-7-11-18(12-8-16)34-19-13-9-17(26)10-14-19/h4-14,21,31H,15H2,1-3H3,(H,27,29,32)(H2,28,30,33)/t21-/m0/s1.
What are the key properties of (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide?
(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide has a molecular weight of 466.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxypropanamide is sourced from PubChem (CID 57406249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).