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

C22H15ClF3N7O — CID 10368123

IUPAC2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C22H15ClF3N7O/c23-13-4-5-15(33-12-27-11-31-33)14(9-13)18(24)21-32-19-16(34-21)6-8-29-20(19)30-10-22(25,26)17-3-1-2-7-28-17/h1-9,11-12,18H,10H2,(H,29,30)
InChIKeyYSXPGQZWIRTXJP-UHFFFAOYSA-N
MW485.86 g/mol
LogP5.11
Rot. Bonds7

About 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-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]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 10368123) has the molecular formula C22H15ClF3N7O and a molecular weight of 485.86 g/mol. Its IUPAC name is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-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]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID10368123
Molecular FormulaC22H15ClF3N7O
Molecular Weight485.86 g/mol
Exact Mass485.10
IUPAC Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C22H15ClF3N7O/c23-13-4-5-15(33-12-27-11-31-33)14(9-13)18(24)21-32-19-16(34-21)6-8-29-20(19)30-10-22(25,26)17-3-1-2-7-28-17/h1-9,11-12,18H,10H2,(H,29,30)
InChIKeyYSXPGQZWIRTXJP-UHFFFAOYSA-N
XLogP5.11
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.86
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-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]-fluoromethyl]-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]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 10368123) is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-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]-fluoromethyl]-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]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine is FC(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is YSXPGQZWIRTXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7O/c23-13-4-5-15(33-12-27-11-31-33)14(9-13)18(24)21-32-19-16(34-21)6-8-29-20(19)30-10-22(25,26)17-3-1-2-7-28-17/h1-9,11-12,18H,10H2,(H,29,30).
What are the key properties of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-fluoromethyl]-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]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 485.86 g/mol, XLogP of 5.11, 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]-fluoromethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 10368123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).