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

C23H17ClF2N6O — CID 91448142

IUPAC2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)C(Nc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
InChIInChI=1S/C23H17ClF2N6O/c24-15-7-8-18(32-13-27-12-29-32)14(10-15)11-20-31-21-17(5-3-6-19(21)33-20)30-22(23(25)26)16-4-1-2-9-28-16/h1-10,12-13,22-23,30H,11H2
InChIKeySRFJGKJKFAHKCQ-UHFFFAOYSA-N
MW466.88 g/mol
LogP5.47
Rot. Bonds7

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

2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine (PubChem CID 91448142) has the molecular formula C23H17ClF2N6O and a molecular weight of 466.88 g/mol. Its IUPAC name is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
PubChem CID91448142
Molecular FormulaC23H17ClF2N6O
Molecular Weight466.88 g/mol
Exact Mass466.11
IUPAC Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)C(Nc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
InChIInChI=1S/C23H17ClF2N6O/c24-15-7-8-18(32-13-27-12-29-32)14(10-15)11-20-31-21-17(5-3-6-19(21)33-20)30-22(23(25)26)16-4-1-2-9-28-16/h1-10,12-13,22-23,30H,11H2
InChIKeySRFJGKJKFAHKCQ-UHFFFAOYSA-N
XLogP5.47
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.88
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
(2,2-Difluoro-2-piperidin-2-yl-ethyl)-[2-(2-tetrazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-amine
CID 10003356

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-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine (CID 91448142) is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine is FC(F)C(Nc1cccc2oc(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-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The InChIKey is SRFJGKJKFAHKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N6O/c24-15-7-8-18(32-13-27-12-29-32)14(10-15)11-20-31-21-17(5-3-6-19(21)33-20)30-22(23(25)26)16-4-1-2-9-28-16/h1-10,12-13,22-23,30H,11H2.
What are the key properties of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N-(2,2-difluoro-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine has a molecular weight of 466.88 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-1-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 91448142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).