(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide

C26H24FN7O3 — CID 158740595

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccccn2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H24FN7O3/c1-15(35)25-20-9-17(18-11-29-16(2)30-12-18)6-7-21(20)34(32-25)14-24(36)33-13-19(27)10-22(33)26(37)31-23-5-3-4-8-28-23/h3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,28,31,37)/t19-,22+/m1/s1
InChIKeyIMGAZAADJGYAKA-KNQAVFIVSA-N
MW501.52 g/mol
LogP2.98
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide (PubChem CID 158740595) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide
PubChem CID158740595
Molecular FormulaC26H24FN7O3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccccn2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H24FN7O3/c1-15(35)25-20-9-17(18-11-29-16(2)30-12-18)6-7-21(20)34(32-25)14-24(36)33-13-19(27)10-22(33)26(37)31-23-5-3-4-8-28-23/h3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,28,31,37)/t19-,22+/m1/s1
InChIKeyIMGAZAADJGYAKA-KNQAVFIVSA-N
XLogP2.98
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide (CID 158740595) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccccn2)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-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is IMGAZAADJGYAKA-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-15(35)25-20-9-17(18-11-29-16(2)30-12-18)6-7-21(20)34(32-25)14-24(36)33-13-19(27)10-22(33)26(37)31-23-5-3-4-8-28-23/h3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,28,31,37)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-fluoro-N-pyridin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158740595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).