(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid

C21H20FN5O4 — CID 126623788

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C21H20FN5O4/c1-11(28)20-16-5-13(14-7-23-12(2)24-8-14)3-4-17(16)27(25-20)10-19(29)26-9-15(22)6-18(26)21(30)31/h3-5,7-8,15,18H,6,9-10H2,1-2H3,(H,30,31)/t15-,18+/m1/s1
InChIKeyCNHARIWSCQSUJS-QAPCUYQASA-N
MW425.42 g/mol
LogP2.03
Rot. Bonds5

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 126623788) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID126623788
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C21H20FN5O4/c1-11(28)20-16-5-13(14-7-23-12(2)24-8-14)3-4-17(16)27(25-20)10-19(29)26-9-15(22)6-18(26)21(30)31/h3-5,7-8,15,18H,6,9-10H2,1-2H3,(H,30,31)/t15-,18+/m1/s1
InChIKeyCNHARIWSCQSUJS-QAPCUYQASA-N
XLogP2.03
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Danicopan
CID 118323590
1-(2-((2S,4R)-2-(3,3-dimethylcyclohexylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322898
1-(2-((2S,4R)-4-fluoro-2-(2-fluoro-3-(pyrimidin-5-yl)phenylcarbamoyl)pyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322905
1-(2-((2S,4R)-4-fluoro-2-(2-fluoro-3-methylbut-2-enylcarbamoyl)pyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322944
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-((S)-3-fluoro-4-methylpent-3-en-2-yl)pyrrolidine-2-carboxamide
CID 126622846
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(1-ethyl-1H-pyrazol-3-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126622857
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(1-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolidine-2-carboxamide
CID 126622866
(S)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4,4-difluoropyrrolidine-2-carboxamide
CID 126622902
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoro-4-(methoxymethyl) pyrrolidine-2-carboxamide
CID 126622905
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126622916
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-cyclopropylpyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126622925
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-acetylpyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126622937

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid (CID 126623788) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is CNHARIWSCQSUJS-QAPCUYQASA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-11(28)20-16-5-13(14-7-23-12(2)24-8-14)3-4-17(16)27(25-20)10-19(29)26-9-15(22)6-18(26)21(30)31/h3-5,7-8,15,18H,6,9-10H2,1-2H3,(H,30,31)/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126623788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).