2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

C14H12F3N5O — CID 146662414

IUPAC2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESNCC(F)(F)c1nc2c(NCc3ncccc3F)nccc2o1
InChIInChI=1S/C14H12F3N5O/c15-8-2-1-4-19-9(8)6-21-12-11-10(3-5-20-12)23-13(22-11)14(16,17)7-18/h1-5H,6-7,18H2,(H,20,21)
InChIKeyKGYQKJMYAJUHSC-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.42
Rot. Bonds5

About 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 146662414) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID146662414
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESNCC(F)(F)c1nc2c(NCc3ncccc3F)nccc2o1
InChIInChI=1S/C14H12F3N5O/c15-8-2-1-4-19-9(8)6-21-12-11-10(3-5-20-12)23-13(22-11)14(16,17)7-18/h1-5H,6-7,18H2,(H,20,21)
InChIKeyKGYQKJMYAJUHSC-UHFFFAOYSA-N
XLogP2.42
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 146662414) is 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is NCC(F)(F)c1nc2c(NCc3ncccc3F)nccc2o1.
What is the InChIKey of 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is KGYQKJMYAJUHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c15-8-2-1-4-19-9(8)6-21-12-11-10(3-5-20-12)23-13(22-11)14(16,17)7-18/h1-5H,6-7,18H2,(H,20,21).
What are the key properties of 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 323.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,1-difluoroethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 146662414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).