tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H26FN3O5 — CID 57405558

IUPACtert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H26FN3O5/c1-25(2,3)34-24(32)28-21(15-30)23(31)29-22-6-4-5-20(27-22)16-7-11-18(12-8-16)33-19-13-9-17(26)10-14-19/h4-14,21,30H,15H2,1-3H3,(H,28,32)(H,27,29,31)/t21-/m0/s1
InChIKeyQOWNJYCLWKHZRZ-NRFANRHFSA-N
MW467.50 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 57405558) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID57405558
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Nametert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H26FN3O5/c1-25(2,3)34-24(32)28-21(15-30)23(31)29-22-6-4-5-20(27-22)16-7-11-18(12-8-16)33-19-13-9-17(26)10-14-19/h4-14,21,30H,15H2,1-3H3,(H,28,32)(H,27,29,31)/t21-/m0/s1
InChIKeyQOWNJYCLWKHZRZ-NRFANRHFSA-N
XLogP4.50
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 57405558) is tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is QOWNJYCLWKHZRZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-25(2,3)34-24(32)28-21(15-30)23(31)29-22-6-4-5-20(27-22)16-7-11-18(12-8-16)33-19-13-9-17(26)10-14-19/h4-14,21,30H,15H2,1-3H3,(H,28,32)(H,27,29,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 467.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57405558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).