[(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone

C25H24ClF2N3O2 — CID 165028967

IUPAC[(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(C2=NCC=C2)c1F)N1CCN2C[C@@](O)(c3ccc(F)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C25H24ClF2N3O2/c26-20-13-16(6-7-21(20)27)25(33)9-8-17-14-30(11-12-31(17)15-25)24(32)19-4-1-3-18(23(19)28)22-5-2-10-29-22/h1-7,13,17,33H,8-12,14-15H2/t17-,25-/m1/s1
InChIKeyMILSZKJNVLNUCK-CRICUBBOSA-N
MW471.94 g/mol
LogP3.79
Rot. Bonds3

About [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone

[(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone (PubChem CID 165028967) has the molecular formula C25H24ClF2N3O2 and a molecular weight of 471.94 g/mol. Its IUPAC name is [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone
PubChem CID165028967
Molecular FormulaC25H24ClF2N3O2
Molecular Weight471.94 g/mol
Exact Mass471.15
IUPAC Name[(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(C2=NCC=C2)c1F)N1CCN2C[C@@](O)(c3ccc(F)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C25H24ClF2N3O2/c26-20-13-16(6-7-21(20)27)25(33)9-8-17-14-30(11-12-31(17)15-25)24(32)19-4-1-3-18(23(19)28)22-5-2-10-29-22/h1-7,13,17,33H,8-12,14-15H2/t17-,25-/m1/s1
InChIKeyMILSZKJNVLNUCK-CRICUBBOSA-N
XLogP3.79
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone with MolForge

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Related Compounds

[(7R,9aS)-7-(3,4-difluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457052
(2-chloro-3-methoxyphenyl)-[7-(4-chlorophenyl)-7-fluoro-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740331
[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(5-fluoro-2H-pyrrol-4-yl)phenyl]methanone
CID 167543420
[(7R,9aS)-7-(4-chlorophenyl)-7-methoxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 138740607
(7S,9aR)-7-(3,4-difluorophenyl)-1,2,3,4,6,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-ol
CID 163206808
[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
(3-chloro-4-fluorophenyl)-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45231780
[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3-hydroxy-1,4,6,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-6-fluoro-3-methoxyphenyl)methanone
CID 155484613
[(3S,9aS)-3-(3-chloro-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-chloro-3-(5-fluoro-1H-pyrazol-4-yl)phenyl]methanone
CID 163208348
[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
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880

Frequently Asked Questions

What is the IUPAC name of [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone?
The IUPAC name of [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone (CID 165028967) is [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone.
What is the SMILES notation for [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone?
The canonical SMILES for [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone is O=C(c1cccc(C2=NCC=C2)c1F)N1CCN2C[C@@](O)(c3ccc(F)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone?
The InChIKey is MILSZKJNVLNUCK-CRICUBBOSA-N. The full InChI is InChI=1S/C25H24ClF2N3O2/c26-20-13-16(6-7-21(20)27)25(33)9-8-17-14-30(11-12-31(17)15-25)24(32)19-4-1-3-18(23(19)28)22-5-2-10-29-22/h1-7,13,17,33H,8-12,14-15H2/t17-,25-/m1/s1.
What are the key properties of [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone?
[(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone has a molecular weight of 471.94 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9aR)-7-(3-chloro-4-fluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-[2-fluoro-3-(2H-pyrrol-5-yl)phenyl]methanone is sourced from PubChem (CID 165028967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).