2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C21H19F3N4O2 — CID 71245855

IUPAC2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCC(F)(F)C1(c2cc(NC(=O)Cc3ccc(-c4cnc(N)cc4F)cc3)no2)CC1
InChIInChI=1S/C21H19F3N4O2/c1-20(23,24)21(6-7-21)16-10-18(28-30-16)27-19(29)8-12-2-4-13(5-3-12)14-11-26-17(25)9-15(14)22/h2-5,9-11H,6-8H2,1H3,(H2,25,26)(H,27,28,29)
InChIKeyMAYRISHSZKRMLX-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.33
Rot. Bonds6

About 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 71245855) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID71245855
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCC(F)(F)C1(c2cc(NC(=O)Cc3ccc(-c4cnc(N)cc4F)cc3)no2)CC1
InChIInChI=1S/C21H19F3N4O2/c1-20(23,24)21(6-7-21)16-10-18(28-30-16)27-19(29)8-12-2-4-13(5-3-12)14-11-26-17(25)9-15(14)22/h2-5,9-11H,6-8H2,1H3,(H2,25,26)(H,27,28,29)
InChIKeyMAYRISHSZKRMLX-UHFFFAOYSA-N
XLogP4.33
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 71245855) is 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is CC(F)(F)C1(c2cc(NC(=O)Cc3ccc(-c4cnc(N)cc4F)cc3)no2)CC1.
What is the InChIKey of 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is MAYRISHSZKRMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-20(23,24)21(6-7-21)16-10-18(28-30-16)27-19(29)8-12-2-4-13(5-3-12)14-11-26-17(25)9-15(14)22/h2-5,9-11H,6-8H2,1H3,(H2,25,26)(H,27,28,29).
What are the key properties of 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 416.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 71245855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).