2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine

C22H16ClF2N7O — CID 10004800

IUPAC2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
InChIInChI=1S/C22H16ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-9,12-13H,10-11H2,(H,28,29)
InChIKeyVVIXJWUFBQIKGT-UHFFFAOYSA-N
MW467.87 g/mol
LogP4.65
Rot. Bonds7

About 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine

2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 10004800) has the molecular formula C22H16ClF2N7O and a molecular weight of 467.87 g/mol. Its IUPAC name is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID10004800
Molecular FormulaC22H16ClF2N7O
Molecular Weight467.87 g/mol
Exact Mass467.11
IUPAC Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
InChIInChI=1S/C22H16ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-9,12-13H,10-11H2,(H,28,29)
InChIKeyVVIXJWUFBQIKGT-UHFFFAOYSA-N
XLogP4.65
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 10004800) is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine is FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1.
What is the InChIKey of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is VVIXJWUFBQIKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-9,12-13H,10-11H2,(H,28,29).
What are the key properties of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine?
2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 467.87 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 10004800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).