2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile

C22H21FN6O2 — CID 126623942

IUPAC2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CC#N)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C22H21FN6O2/c1-13(30)22-19-7-15(16-9-25-14(2)26-10-16)3-4-20(19)29(27-22)12-21(31)28-11-17(23)8-18(28)5-6-24/h3-4,7,9-10,17-18H,5,8,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyYXOGEZBVFMOKPS-QZTJIDSGSA-N
MW420.45 g/mol
LogP2.86
Rot. Bonds5

About 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile

2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile (PubChem CID 126623942) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile
PubChem CID126623942
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CC#N)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C22H21FN6O2/c1-13(30)22-19-7-15(16-9-25-14(2)26-10-16)3-4-20(19)29(27-22)12-21(31)28-11-17(23)8-18(28)5-6-24/h3-4,7,9-10,17-18H,5,8,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyYXOGEZBVFMOKPS-QZTJIDSGSA-N
XLogP2.86
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile (CID 126623942) is 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CC#N)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile?
The InChIKey is YXOGEZBVFMOKPS-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-13(30)22-19-7-15(16-9-25-14(2)26-10-16)3-4-20(19)29(27-22)12-21(31)28-11-17(23)8-18(28)5-6-24/h3-4,7,9-10,17-18H,5,8,11-12H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile?
2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile has a molecular weight of 420.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 126623942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).