3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide

C29H29F3N6O4 — CID 71052035

IUPAC3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(C(N)=O)c5)CC4)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H29F3N6O4/c1-17-24(18-6-8-21(42-2)9-7-18)35-27-22(15-34-38(27)25(17)29(30,31)32)28(41)37-12-10-36(11-13-37)23(16-39)19-4-3-5-20(14-19)26(33)40/h3-9,14-15,23,39H,10-13,16H2,1-2H3,(H2,33,40)/t23-/m1/s1
InChIKeyDWFWSALJWDJXHA-HSZRJFAPSA-N
MW582.58 g/mol
LogP3.32
Rot. Bonds7

About 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide

3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 71052035) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide
PubChem CID71052035
Molecular FormulaC29H29F3N6O4
Molecular Weight582.58 g/mol
Exact Mass582.22
IUPAC Name3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(C(N)=O)c5)CC4)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H29F3N6O4/c1-17-24(18-6-8-21(42-2)9-7-18)35-27-22(15-34-38(27)25(17)29(30,31)32)28(41)37-12-10-36(11-13-37)23(16-39)19-4-3-5-20(14-19)26(33)40/h3-9,14-15,23,39H,10-13,16H2,1-2H3,(H2,33,40)/t23-/m1/s1
InChIKeyDWFWSALJWDJXHA-HSZRJFAPSA-N
XLogP3.32
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide (CID 71052035) is 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide is COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(C(N)=O)c5)CC4)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide?
The InChIKey is DWFWSALJWDJXHA-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-17-24(18-6-8-21(42-2)9-7-18)35-27-22(15-34-38(27)25(17)29(30,31)32)28(41)37-12-10-36(11-13-37)23(16-39)19-4-3-5-20(14-19)26(33)40/h3-9,14-15,23,39H,10-13,16H2,1-2H3,(H2,33,40)/t23-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide?
3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 582.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 71052035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).