tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate

C24H32F3N7O3 — CID 155402559

IUPACtert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H32F3N7O3/c1-15-6-7-33(15)21-29-18(10-19(30-21)24(25,26)27)17-11-28-32(13-17)14-20(35)31-8-9-34(16(2)12-31)22(36)37-23(3,4)5/h10-11,13,15-16H,6-9,12,14H2,1-5H3/t15-,16-/m0/s1
InChIKeyOTYGQFAKCNNKMJ-HOTGVXAUSA-N
MW523.56 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 155402559) has the molecular formula C24H32F3N7O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID155402559
Molecular FormulaC24H32F3N7O3
Molecular Weight523.56 g/mol
Exact Mass523.25
IUPAC Nametert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)cn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H32F3N7O3/c1-15-6-7-33(15)21-29-18(10-19(30-21)24(25,26)27)17-11-28-32(13-17)14-20(35)31-8-9-34(16(2)12-31)22(36)37-23(3,4)5/h10-11,13,15-16H,6-9,12,14H2,1-5H3/t15-,16-/m0/s1
InChIKeyOTYGQFAKCNNKMJ-HOTGVXAUSA-N
XLogP3.43
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
CID 155385459
4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 155385428
methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate
CID 168954024
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
4-(1-ethylpyrazol-4-yl)-2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 44821198
2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid
CID 155385397
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
CID 44824519
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate (CID 155402559) is tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)cn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is OTYGQFAKCNNKMJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H32F3N7O3/c1-15-6-7-33(15)21-29-18(10-19(30-21)24(25,26)27)17-11-28-32(13-17)14-20(35)31-8-9-34(16(2)12-31)22(36)37-23(3,4)5/h10-11,13,15-16H,6-9,12,14H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 155402559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).