N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide

C18H17BrF2N4O2 — CID 58256359

IUPACN-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide
SMILESNC1=N[C@@H](CCc2ccc(NC(=O)C(F)(F)c3cccc(Br)n3)cc2)CO1
InChIInChI=1S/C18H17BrF2N4O2/c19-15-3-1-2-14(25-15)18(20,21)16(26)23-12-7-4-11(5-8-12)6-9-13-10-27-17(22)24-13/h1-5,7-8,13H,6,9-10H2,(H2,22,24)(H,23,26)/t13-/m0/s1
InChIKeyYNDFACRCDRFASR-ZDUSSCGKSA-N
MW439.26 g/mol
LogP3.22
Rot. Bonds6

About N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide

N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide (PubChem CID 58256359) has the molecular formula C18H17BrF2N4O2 and a molecular weight of 439.26 g/mol. Its IUPAC name is N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide
PubChem CID58256359
Molecular FormulaC18H17BrF2N4O2
Molecular Weight439.26 g/mol
Exact Mass438.05
IUPAC NameN-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide
SMILESNC1=N[C@@H](CCc2ccc(NC(=O)C(F)(F)c3cccc(Br)n3)cc2)CO1
InChIInChI=1S/C18H17BrF2N4O2/c19-15-3-1-2-14(25-15)18(20,21)16(26)23-12-7-4-11(5-8-12)6-9-13-10-27-17(22)24-13/h1-5,7-8,13H,6,9-10H2,(H2,22,24)(H,23,26)/t13-/m0/s1
InChIKeyYNDFACRCDRFASR-ZDUSSCGKSA-N
XLogP3.22
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide?
The IUPAC name of N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide (CID 58256359) is N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide.
What is the SMILES notation for N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide?
The canonical SMILES for N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide is NC1=N[C@@H](CCc2ccc(NC(=O)C(F)(F)c3cccc(Br)n3)cc2)CO1.
What is the InChIKey of N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide?
The InChIKey is YNDFACRCDRFASR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17BrF2N4O2/c19-15-3-1-2-14(25-15)18(20,21)16(26)23-12-7-4-11(5-8-12)6-9-13-10-27-17(22)24-13/h1-5,7-8,13H,6,9-10H2,(H2,22,24)(H,23,26)/t13-/m0/s1.
What are the key properties of N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide?
N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide has a molecular weight of 439.26 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(6-bromo-2-pyridinyl)-2,2-difluoroacetamide is sourced from PubChem (CID 58256359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).