N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C17H15FN4O2 — CID 11001923

IUPACN-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC(c2ccc(-n3ccc(C#N)c3)c(F)c2)=NO1
InChIInChI=1S/C17H15FN4O2/c1-11(23)20-9-14-7-16(21-24-14)13-2-3-17(15(18)6-13)22-5-4-12(8-19)10-22/h2-6,10,14H,7,9H2,1H3,(H,20,23)/t14-/m1/s1
InChIKeyIAEZEQWXXHOOGM-CQSZACIVSA-N
MW326.33 g/mol
LogP2.12
Rot. Bonds4

About N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 11001923) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID11001923
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC NameN-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC(c2ccc(-n3ccc(C#N)c3)c(F)c2)=NO1
InChIInChI=1S/C17H15FN4O2/c1-11(23)20-9-14-7-16(21-24-14)13-2-3-17(15(18)6-13)22-5-4-12(8-19)10-22/h2-6,10,14H,7,9H2,1H3,(H,20,23)/t14-/m1/s1
InChIKeyIAEZEQWXXHOOGM-CQSZACIVSA-N
XLogP2.12
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 11001923) is N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CC(c2ccc(-n3ccc(C#N)c3)c(F)c2)=NO1.
What is the InChIKey of N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is IAEZEQWXXHOOGM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-11(23)20-9-14-7-16(21-24-14)13-2-3-17(15(18)6-13)22-5-4-12(8-19)10-22/h2-6,10,14H,7,9H2,1H3,(H,20,23)/t14-/m1/s1.
What are the key properties of N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 326.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-3-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 11001923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).