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

C23H16ClF2N7O — CID 10457848

IUPAC2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESC=C(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H16ClF2N7O/c1-14(16-10-15(24)5-6-17(16)33-13-27-12-31-33)22-32-20-18(34-22)7-9-29-21(20)30-11-23(25,26)19-4-2-3-8-28-19/h2-10,12-13H,1,11H2,(H,29,30)
InChIKeyNBNSAOUHKKKIBW-UHFFFAOYSA-N
MW479.88 g/mol
LogP5.12
Rot. Bonds7

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

2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 10457848) has the molecular formula C23H16ClF2N7O and a molecular weight of 479.88 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID10457848
Molecular FormulaC23H16ClF2N7O
Molecular Weight479.88 g/mol
Exact Mass479.11
IUPAC Name2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESC=C(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H16ClF2N7O/c1-14(16-10-15(24)5-6-17(16)33-13-27-12-31-33)22-32-20-18(34-22)7-9-29-21(20)30-11-23(25,26)19-4-2-3-8-28-19/h2-10,12-13H,1,11H2,(H,29,30)
InChIKeyNBNSAOUHKKKIBW-UHFFFAOYSA-N
XLogP5.12
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(2,2-Difluoro-2-((2R)-piperidin-2-YL)ethyl)-2-(2-(1H-1,2,4-triazol-1-YL)benzyl)(1,3)oxazolo(4,5-C)pyridin-4-amine
CID 5287492
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2-piperidin-2-yl-ethyl)-amine
CID 9954791
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 10004800
(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-ylamino]-ethyl}-piperidin-1-yl)-acetic acid
CID 10051489
[2-(3-Chloro-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2-piperidin-2-yl-ethyl)-amine
CID 10067786
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-{2-[1-(2,2-difluoro-ethyl)-piperidin-2-yl]-ethyl}-amine
CID 10074752
(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-ylamino]-ethyl}-piperidin-1-yl)-acetic acid ethyl ester
CID 10098302
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-[2-(1-phenyl-piperidin-2-yl)-ethyl]-amine
CID 10324635
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-6-methyl-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 10367956
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-(2,2-difluoro-2-piperidin-2-yl-ethyl)-amine
CID 10390121
2-(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-ylamino]-ethyl}-piperidin-1-yl)-ethanol
CID 10390490
[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-benzooxazol-4-yl]-(2,2-difluoro-2-pyridin-2-yl-ethyl)-amine
CID 44404152

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 10457848) is 2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine is C=C(c1nc2c(NCC(F)(F)c3ccccn3)nccc2o1)c1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is NBNSAOUHKKKIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N7O/c1-14(16-10-15(24)5-6-17(16)33-13-27-12-31-33)22-32-20-18(34-22)7-9-29-21(20)30-11-23(25,26)19-4-2-3-8-28-19/h2-10,12-13H,1,11H2,(H,29,30).
What are the key properties of 2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine?
2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 479.88 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 10457848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).