2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one

C24H28BrF4N5O — CID 177312357

IUPAC2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one
SMILESCC[C@H]1CN(C(C)c2ccc(F)cc2C(F)(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cc(Br)nn12
InChIInChI=1S/C24H28BrF4N5O/c1-5-16-13-33(22-11-23(35)31(4)21-10-20(25)30-34(21)22)17(6-2)12-32(16)14(3)18-8-7-15(26)9-19(18)24(27,28)29/h7-11,14,16-17H,5-6,12-13H2,1-4H3/t14?,16-,17+/m1/s1
InChIKeyNOSHZWAKYUOXMZ-XMKPYSNPSA-N
MW558.42 g/mol
LogP5.39
Rot. Bonds5

About 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one

2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 177312357) has the molecular formula C24H28BrF4N5O and a molecular weight of 558.42 g/mol. Its IUPAC name is 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one
PubChem CID177312357
Molecular FormulaC24H28BrF4N5O
Molecular Weight558.42 g/mol
Exact Mass557.14
IUPAC Name2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one
SMILESCC[C@H]1CN(C(C)c2ccc(F)cc2C(F)(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cc(Br)nn12
InChIInChI=1S/C24H28BrF4N5O/c1-5-16-13-33(22-11-23(35)31(4)21-10-20(25)30-34(21)22)17(6-2)12-32(16)14(3)18-8-7-15(26)9-19(18)24(27,28)29/h7-11,14,16-17H,5-6,12-13H2,1-4H3/t14?,16-,17+/m1/s1
InChIKeyNOSHZWAKYUOXMZ-XMKPYSNPSA-N
XLogP5.39
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one with MolForge

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Related Compounds

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile
CID 177312355
2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
CID 172637056
2-[7-[(2S,5R)-5-ethyl-4-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172637032
tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 171572081
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636995
2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636869
2-[7-[(2S,5R)-4-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile
CID 178184867
2-[(1R)-1-[(2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-diethylpiperazin-1-yl]ethyl]-5-fluorobenzonitrile
CID 172637040
2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
CID 172637108
7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171480111
7-[(2S,5R)-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-4-(trideuteriomethyl)-1H-pyrazolo[4,5-b]pyridin-5-one
CID 171480368
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 171480154

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one (CID 177312357) is 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one is CC[C@H]1CN(C(C)c2ccc(F)cc2C(F)(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cc(Br)nn12.
What is the InChIKey of 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is NOSHZWAKYUOXMZ-XMKPYSNPSA-N. The full InChI is InChI=1S/C24H28BrF4N5O/c1-5-16-13-33(22-11-23(35)31(4)21-10-20(25)30-34(21)22)17(6-2)12-32(16)14(3)18-8-7-15(26)9-19(18)24(27,28)29/h7-11,14,16-17H,5-6,12-13H2,1-4H3/t14?,16-,17+/m1/s1.
What are the key properties of 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one?
2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 558.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 177312357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).