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

C21H22FN5O3 — CID 146404729

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)c1nn(CCN2C[C@H](F)C[C@H]2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C21H22FN5O3/c1-12(28)20-17-7-14(15-9-23-13(2)24-10-15)3-4-18(17)27(25-20)6-5-26-11-16(22)8-19(26)21(29)30/h3-4,7,9-10,16,19H,5-6,8,11H2,1-2H3,(H,29,30)/t16-,19+/m1/s1
InChIKeyDSQKTQNBVFZELT-APWZRJJASA-N
MW411.44 g/mol
LogP2.50
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 146404729) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID146404729
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)c1nn(CCN2C[C@H](F)C[C@H]2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C21H22FN5O3/c1-12(28)20-17-7-14(15-9-23-13(2)24-10-15)3-4-18(17)27(25-20)6-5-26-11-16(22)8-19(26)21(29)30/h3-4,7,9-10,16,19H,5-6,8,11H2,1-2H3,(H,29,30)/t16-,19+/m1/s1
InChIKeyDSQKTQNBVFZELT-APWZRJJASA-N
XLogP2.50
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
CID 138626526
1-[1-[2-[(4S)-4-fluoropyrrolidin-2-yl]ethyl]-5-(2-methylpyrimidin-5-yl)indazol-3-yl]ethanone
CID 126670822
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide
CID 135149203
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 126623461
1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-oxopyrrolidine-2-carboxylic acid
CID 126643054
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-(3-fluoro-4-methylpent-2-en-2-yl)pyrrolidine-2-carboxamide
CID 175208199
1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone
CID 146415639
(2S,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-1-carboxamide
CID 126643260
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-bromo-2-chlorophenyl)ethanone
CID 147187258
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642982
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-2,4-difluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643202
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone
CID 159023462

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid (CID 146404729) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-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]ethyl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid is CC(=O)c1nn(CCN2C[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]ethyl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is DSQKTQNBVFZELT-APWZRJJASA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-12(28)20-17-7-14(15-9-23-13(2)24-10-15)3-4-18(17)27(25-20)6-5-26-11-16(22)8-19(26)21(29)30/h3-4,7,9-10,16,19H,5-6,8,11H2,1-2H3,(H,29,30)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 2.50, 6 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]ethyl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146404729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).