(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C38H28F3N11O5 — CID 157203062

IUPAC(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1ccc(CC(=O)c2cc([C@@H](C)CC(=O)c3cnn4cc(-c5ccncn5)cnc34)no2)cc1C(F)(F)F.O=C(O)c1cnn2cc(-c3ccncn3)cnc12
InChIInChI=1S/C27H21F3N6O3.C11H7N5O2/c1-15-3-4-17(8-20(15)27(28,29)30)9-24(38)25-10-22(35-39-25)16(2)7-23(37)19-12-34-36-13-18(11-32-26(19)36)21-5-6-31-14-33-21;17-11(18)8-4-15-16-5-7(3-13-10(8)16)9-1-2-12-6-14-9/h3-6,8,10-14,16H,7,9H2,1-2H3;1-6H,(H,17,18)/t16-;/m0./s1
InChIKeyARAIZFLVLIDGPM-NTISSMGPSA-N
MW775.71 g/mol
LogP6.19
Rot. Bonds10

About (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 157203062) has the molecular formula C38H28F3N11O5 and a molecular weight of 775.71 g/mol. Its IUPAC name is (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID157203062
Molecular FormulaC38H28F3N11O5
Molecular Weight775.71 g/mol
Exact Mass775.22
IUPAC Name(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1ccc(CC(=O)c2cc([C@@H](C)CC(=O)c3cnn4cc(-c5ccncn5)cnc34)no2)cc1C(F)(F)F.O=C(O)c1cnn2cc(-c3ccncn3)cnc12
InChIInChI=1S/C27H21F3N6O3.C11H7N5O2/c1-15-3-4-17(8-20(15)27(28,29)30)9-24(38)25-10-22(35-39-25)16(2)7-23(37)19-12-34-36-13-18(11-32-26(19)36)21-5-6-31-14-33-21;17-11(18)8-4-15-16-5-7(3-13-10(8)16)9-1-2-12-6-14-9/h3-6,8,10-14,16H,7,9H2,1-2H3;1-6H,(H,17,18)/t16-;/m0./s1
InChIKeyARAIZFLVLIDGPM-NTISSMGPSA-N
XLogP6.19
TPSA209.41 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid 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

3,5-Dimethyl-4-[2-methyl-5-[6-[2-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-1,2-oxazole
CID 67982599
3-[[3-(1,1-Difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridazin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrimidin-5-ylethynyl)-1,2-benzoxazole
CID 159849961
(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
CID 161692482
4-[1-[Cyclopentyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzoic acid
CID 161984299
2-Chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one
CID 162042110
1-[4-[6-(1-Methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one
CID 165040270
(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
CID 157203063
2-[3-[7-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]imidazo[1,2-a]pyridin-3-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 172391428
(E)-3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
CID 69184030
3-[1-Ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
CID 69184037
(E)-3-[1-ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
CID 69319910
3-[1-Ethyl-6-(5-ethyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
CID 69319912

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 157203062) is (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1ccc(CC(=O)c2cc([C@@H](C)CC(=O)c3cnn4cc(-c5ccncn5)cnc34)no2)cc1C(F)(F)F.O=C(O)c1cnn2cc(-c3ccncn3)cnc12.
What is the InChIKey of (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ARAIZFLVLIDGPM-NTISSMGPSA-N. The full InChI is InChI=1S/C27H21F3N6O3.C11H7N5O2/c1-15-3-4-17(8-20(15)27(28,29)30)9-24(38)25-10-22(35-39-25)16(2)7-23(37)19-12-34-36-13-18(11-32-26(19)36)21-5-6-31-14-33-21;17-11(18)8-4-15-16-5-7(3-13-10(8)16)9-1-2-12-6-14-9/h3-6,8,10-14,16H,7,9H2,1-2H3;1-6H,(H,17,18)/t16-;/m0./s1.
What are the key properties of (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 775.71 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 157203062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).