[(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone

C23H24ClFN4O — CID 138740600

IUPAC[(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone
SMILESCc1[nH]nc2ccc(C(=O)N3CCN4C[C@H](c5ccc(F)c(Cl)c5)CC[C@H]4C3)cc12
InChIInChI=1S/C23H24ClFN4O/c1-14-19-10-16(4-7-22(19)27-26-14)23(30)29-9-8-28-12-17(2-5-18(28)13-29)15-3-6-21(25)20(24)11-15/h3-4,6-7,10-11,17-18H,2,5,8-9,12-13H2,1H3,(H,26,27)/t17-,18+/m1/s1
InChIKeyDYFHPYGTARBCKF-MSOLQXFVSA-N
MW426.92 g/mol
LogP4.37
Rot. Bonds2

About [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone

[(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone (PubChem CID 138740600) has the molecular formula C23H24ClFN4O and a molecular weight of 426.92 g/mol. Its IUPAC name is [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone.

Molecular Properties

Compound Name[(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone
PubChem CID138740600
Molecular FormulaC23H24ClFN4O
Molecular Weight426.92 g/mol
Exact Mass426.16
IUPAC Name[(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone
SMILESCc1[nH]nc2ccc(C(=O)N3CCN4C[C@H](c5ccc(F)c(Cl)c5)CC[C@H]4C3)cc12
InChIInChI=1S/C23H24ClFN4O/c1-14-19-10-16(4-7-22(19)27-26-14)23(30)29-9-8-28-12-17(2-5-18(28)13-29)15-3-6-21(25)20(24)11-15/h3-4,6-7,10-11,17-18H,2,5,8-9,12-13H2,1H3,(H,26,27)/t17-,18+/m1/s1
InChIKeyDYFHPYGTARBCKF-MSOLQXFVSA-N
XLogP4.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone?
The IUPAC name of [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone (CID 138740600) is [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone.
What is the SMILES notation for [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone?
The canonical SMILES for [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone is Cc1[nH]nc2ccc(C(=O)N3CCN4C[C@H](c5ccc(F)c(Cl)c5)CC[C@H]4C3)cc12.
What is the InChIKey of [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone?
The InChIKey is DYFHPYGTARBCKF-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H24ClFN4O/c1-14-19-10-16(4-7-22(19)27-26-14)23(30)29-9-8-28-12-17(2-5-18(28)13-29)15-3-6-21(25)20(24)11-15/h3-4,6-7,10-11,17-18H,2,5,8-9,12-13H2,1H3,(H,26,27)/t17-,18+/m1/s1.
What are the key properties of [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone?
[(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone has a molecular weight of 426.92 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9aS)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-methyl-2H-indazol-5-yl)methanone is sourced from PubChem (CID 138740600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).