(5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine

C23H21ClF6N6O — CID 162605667

IUPAC(5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine
SMILESCC[C@H]1C(=Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)[C@@H]2CN(c3cc(C)nc(Cl)c3)CC12
InChIInChI=1S/C23H21ClF6N6O/c1-3-13-14-8-35(12-6-11(2)31-18(24)7-12)9-15(14)19(13)32-21-33-20-16(37-10-22(25,26)27)4-5-17(23(28,29)30)36(20)34-21/h4-7,13-15H,3,8-10H2,1-2H3/t13-,14?,15-/m1/s1
InChIKeySTTZTQKYRSXVCU-GIJJTGMTSA-N
MW546.90 g/mol
LogP5.91
Rot. Bonds5

About (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine

(5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine (PubChem CID 162605667) has the molecular formula C23H21ClF6N6O and a molecular weight of 546.90 g/mol. Its IUPAC name is (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine.

Molecular Properties

Compound Name(5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine
PubChem CID162605667
Molecular FormulaC23H21ClF6N6O
Molecular Weight546.90 g/mol
Exact Mass546.14
IUPAC Name(5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine
SMILESCC[C@H]1C(=Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)[C@@H]2CN(c3cc(C)nc(Cl)c3)CC12
InChIInChI=1S/C23H21ClF6N6O/c1-3-13-14-8-35(12-6-11(2)31-18(24)7-12)9-15(14)19(13)32-21-33-20-16(37-10-22(25,26)27)4-5-17(23(28,29)30)36(20)34-21/h4-7,13-15H,3,8-10H2,1-2H3/t13-,14?,15-/m1/s1
InChIKeySTTZTQKYRSXVCU-GIJJTGMTSA-N
XLogP5.91
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.90
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine with MolForge

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Related Compounds

2-[[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 158655854
N-[(1S,5R)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2-difluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129232570
N-[(5S,6R,7R)-7-ethyl-3-(3-methyl-1,2-oxazol-5-yl)-3-azabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)-8-(1,1,1-trifluoropropan-2-yloxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 147976330
N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 129216536
tert-butyl (1S,5R)-8-[[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 146383642
2-[2-[[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azatricyclo[3.2.1.02,4]octan-8-yl]amino]-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
CID 162620699
tert-butyl-[1-(2-chloro-6-methyl-4-pyridinyl)azetidin-3-yl]oxy-dimethylsilane
CID 156753397
3-methyl-5-[(1R,5S)-8-[[5-(trifluoromethyl)-8-[[1-(trifluoromethyl)cyclopropyl]methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
CID 146961282
(1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 129216587
8-methyl-5-(2,2,2-trifluoroethoxy)-2-[[(1R,5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 148944605
N-[3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 138693942
1-[5-chloro-4-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]azetidin-3-yl]oxy-2-fluorophenyl]ethanone
CID 145132158

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine?
The IUPAC name of (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine (CID 162605667) is (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine.
What is the SMILES notation for (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine?
The canonical SMILES for (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine is CC[C@H]1C(=Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)[C@@H]2CN(c3cc(C)nc(Cl)c3)CC12.
What is the InChIKey of (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine?
The InChIKey is STTZTQKYRSXVCU-GIJJTGMTSA-N. The full InChI is InChI=1S/C23H21ClF6N6O/c1-3-13-14-8-35(12-6-11(2)31-18(24)7-12)9-15(14)19(13)32-21-33-20-16(37-10-22(25,26)27)4-5-17(23(28,29)30)36(20)34-21/h4-7,13-15H,3,8-10H2,1-2H3/t13-,14?,15-/m1/s1.
What are the key properties of (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine?
(5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine has a molecular weight of 546.90 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(2-chloro-6-methyl-4-pyridinyl)-7-ethyl-N-[8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-azabicyclo[3.2.0]heptan-6-imine is sourced from PubChem (CID 162605667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).