3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

C23H18F2N8O2 — CID 154658014

IUPAC3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESNc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1nccn1CC(F)F
InChIInChI=1S/C23H18F2N8O2/c24-16(25)12-33-8-6-28-17(33)11-30-22(34)20-21(26)32-19(23-29-7-9-35-23)18(31-20)14-3-4-15-13(10-14)2-1-5-27-15/h1-10,16H,11-12H2,(H2,26,32)(H,30,34)
InChIKeySYPIPULFNBNZBE-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.32
Rot. Bonds7

About 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154658014) has the molecular formula C23H18F2N8O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
PubChem CID154658014
Molecular FormulaC23H18F2N8O2
Molecular Weight476.45 g/mol
Exact Mass476.15
IUPAC Name3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESNc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1nccn1CC(F)F
InChIInChI=1S/C23H18F2N8O2/c24-16(25)12-33-8-6-28-17(33)11-30-22(34)20-21(26)32-19(23-29-7-9-35-23)18(31-20)14-3-4-15-13(10-14)2-1-5-27-15/h1-10,16H,11-12H2,(H2,26,32)(H,30,34)
InChIKeySYPIPULFNBNZBE-UHFFFAOYSA-N
XLogP3.32
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154658014) is 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is Nc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1nccn1CC(F)F.
What is the InChIKey of 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The InChIKey is SYPIPULFNBNZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N8O2/c24-16(25)12-33-8-6-28-17(33)11-30-22(34)20-21(26)32-19(23-29-7-9-35-23)18(31-20)14-3-4-15-13(10-14)2-1-5-27-15/h1-10,16H,11-12H2,(H2,26,32)(H,30,34).
What are the key properties of 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(2,2-difluoroethyl)imidazol-2-yl]methyl]-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154658014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).