[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

C21H20Cl2FN5O — CID 155769810

IUPAC[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESO=C(c1ccc2nnc(Cl)n2c1)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C21H20Cl2FN5O/c22-17-9-13(2-5-18(17)24)14-1-4-16-12-28(8-7-27(16)10-14)20(30)15-3-6-19-25-26-21(23)29(19)11-15/h2-3,5-6,9,11,14,16H,1,4,7-8,10,12H2/t14-,16+/m0/s1
InChIKeyBZYGVAOYYDGAMC-GOEBONIOSA-N
MW448.33 g/mol
LogP3.88
Rot. Bonds2

About [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (PubChem CID 155769810) has the molecular formula C21H20Cl2FN5O and a molecular weight of 448.33 g/mol. Its IUPAC name is [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
PubChem CID155769810
Molecular FormulaC21H20Cl2FN5O
Molecular Weight448.33 g/mol
Exact Mass447.10
IUPAC Name[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESO=C(c1ccc2nnc(Cl)n2c1)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C21H20Cl2FN5O/c22-17-9-13(2-5-18(17)24)14-1-4-16-12-28(8-7-27(16)10-14)20(30)15-3-6-19-25-26-21(23)29(19)11-15/h2-3,5-6,9,11,14,16H,1,4,7-8,10,12H2/t14-,16+/m0/s1
InChIKeyBZYGVAOYYDGAMC-GOEBONIOSA-N
XLogP3.88
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone with MolForge

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Related Compounds

[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone
CID 175867577
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone
CID 138740241
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457020
[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 68811316
(3-chloro-4-fluorophenyl)-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45231780
[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone
CID 138740602
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone
CID 90217834
N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
CID 89465940
3-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 82878738
(3R)-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxamide
CID 173469704

Frequently Asked Questions

What is the IUPAC name of [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The IUPAC name of [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (CID 155769810) is [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.
What is the SMILES notation for [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The canonical SMILES for [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is O=C(c1ccc2nnc(Cl)n2c1)N1CCN2C[C@@H](c3ccc(F)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The InChIKey is BZYGVAOYYDGAMC-GOEBONIOSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O/c22-17-9-13(2-5-18(17)24)14-1-4-16-12-28(8-7-27(16)10-14)20(30)15-3-6-19-25-26-21(23)29(19)11-15/h2-3,5-6,9,11,14,16H,1,4,7-8,10,12H2/t14-,16+/m0/s1.
What are the key properties of [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone has a molecular weight of 448.33 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is sourced from PubChem (CID 155769810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).