2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate

C43H41F2N11O4 — CID 159790587

IUPAC2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate
SMILESCc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(CC(=O)OCc3ccccc3)ncc2F)n1.Cc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(N)ncc2F)n1
InChIInChI=1S/C26H24FN5O3.C17H17FN6O/c1-16-12-28-17(2)31-25(16)21-13-30-32(3)26(21)23(33)10-19-9-20(29-14-22(19)27)11-24(34)35-15-18-7-5-4-6-8-18;1-9-6-20-10(2)23-16(9)12-7-22-24(3)17(12)14(25)4-11-5-15(19)21-8-13(11)18/h4-9,12-14H,10-11,15H2,1-3H3;5-8H,4H2,1-3H3,(H2,19,21)
InChIKeyNIMSHVXCNSAVQE-UHFFFAOYSA-N
MW813.87 g/mol
LogP5.77
Rot. Bonds12

About 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate

2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate (PubChem CID 159790587) has the molecular formula C43H41F2N11O4 and a molecular weight of 813.87 g/mol. Its IUPAC name is 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate.

Molecular Properties

Compound Name2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate
PubChem CID159790587
Molecular FormulaC43H41F2N11O4
Molecular Weight813.87 g/mol
Exact Mass813.33
IUPAC Name2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate
SMILESCc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(CC(=O)OCc3ccccc3)ncc2F)n1.Cc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(N)ncc2F)n1
InChIInChI=1S/C26H24FN5O3.C17H17FN6O/c1-16-12-28-17(2)31-25(16)21-13-30-32(3)26(21)23(33)10-19-9-20(29-14-22(19)27)11-24(34)35-15-18-7-5-4-6-8-18;1-9-6-20-10(2)23-16(9)12-7-22-24(3)17(12)14(25)4-11-5-15(19)21-8-13(11)18/h4-9,12-14H,10-11,15H2,1-3H3;5-8H,4H2,1-3H3,(H2,19,21)
InChIKeyNIMSHVXCNSAVQE-UHFFFAOYSA-N
XLogP5.77
TPSA199.44 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.87
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate with MolForge

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Related Compounds

US11053253, Cmp No. T-224
CID 153306899
Ethyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353854
Ethyl 5-[2-(3-acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354077
ethyl 5-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]pyridine-2-carboxylate
CID 124125743
ethyl 5-[5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]pyridine-2-carboxylate
CID 124125943
Ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate
CID 126742843
Ethyl 5-[2-[2-(6-fluoro-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetyl]-1-methylpyrazole-4-carboxylate
CID 149073982
[1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate
CID 149365215
Ethyl 5-[2-[2-(2-fluoro-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetyl]-1-methylpyrazole-4-carboxylate
CID 149424094
benzyl 2-[4-[(4R,5S)-1-benzhydryl-5-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate;benzyl 2-[4-[(4S,5R)-1-benzhydryl-5-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-indazol-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
CID 157488876
(1R,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5,5-dimethyl-14-(trifluoromethyl)-9-oxa-3,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione
CID 158371183
Ethyl 5-[2-[2-(2-fluoro-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetyl]-1-methylpyrazole-4-carboxylate
CID 158701319

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate?
The IUPAC name of 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate (CID 159790587) is 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate.
What is the SMILES notation for 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate?
The canonical SMILES for 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate is Cc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(CC(=O)OCc3ccccc3)ncc2F)n1.Cc1ncc(C)c(-c2cnn(C)c2C(=O)Cc2cc(N)ncc2F)n1.
What is the InChIKey of 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate?
The InChIKey is NIMSHVXCNSAVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3.C17H17FN6O/c1-16-12-28-17(2)31-25(16)21-13-30-32(3)26(21)23(33)10-19-9-20(29-14-22(19)27)11-24(34)35-15-18-7-5-4-6-8-18;1-9-6-20-10(2)23-16(9)12-7-22-24(3)17(12)14(25)4-11-5-15(19)21-8-13(11)18/h4-9,12-14H,10-11,15H2,1-3H3;5-8H,4H2,1-3H3,(H2,19,21).
What are the key properties of 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate?
2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate has a molecular weight of 813.87 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-fluoro-4-pyridinyl)-1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate is sourced from PubChem (CID 159790587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).