(2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride

C14H16Cl2F3N5O2 — CID 120784803

IUPAC(2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)O1
InChIInChI=1S/C14H15ClF3N5O2.ClH/c15-9-3-7(14(16,17)18)6-23-11(21-22-12(9)23)5-20-13(24)10-2-1-8(4-19)25-10;/h3,6,8,10H,1-2,4-5,19H2,(H,20,24);1H/t8-,10+;/m1./s1
InChIKeyOZXKHLMYEOMPLA-SCYNACPDSA-N
MW414.22 g/mol
LogP1.95
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120784803) has the molecular formula C14H16Cl2F3N5O2 and a molecular weight of 414.22 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120784803
Molecular FormulaC14H16Cl2F3N5O2
Molecular Weight414.22 g/mol
Exact Mass413.06
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)O1
InChIInChI=1S/C14H15ClF3N5O2.ClH/c15-9-3-7(14(16,17)18)6-23-11(21-22-12(9)23)5-20-13(24)10-2-1-8(4-19)25-10;/h3,6,8,10H,1-2,4-5,19H2,(H,20,24);1H/t8-,10+;/m1./s1
InChIKeyOZXKHLMYEOMPLA-SCYNACPDSA-N
XLogP1.95
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide
CID 120784804
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3,5-difluorobenzamide
CID 16575401
2-(4-chlorophenyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16567590
3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005355
2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
CID 55125983
2-(2-chlorophenoxy)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 16571755
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-phenoxybenzamide
CID 16567587
(2S,5R)-5-(aminomethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxolane-2-carboxamide;dihydrochloride
CID 120797151
(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120795597
ethyl 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetate
CID 79471481
3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 75176233
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
CID 51936340

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride (CID 120784803) is (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is OZXKHLMYEOMPLA-SCYNACPDSA-N. The full InChI is InChI=1S/C14H15ClF3N5O2.ClH/c15-9-3-7(14(16,17)18)6-23-11(21-22-12(9)23)5-20-13(24)10-2-1-8(4-19)25-10;/h3,6,8,10H,1-2,4-5,19H2,(H,20,24);1H/t8-,10+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 414.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120784803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).