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

C27H26F4N8O3 — CID 126623146

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H26F4N8O3/c1-15(40)25-20-9-17(18-11-32-16(2)33-12-18)3-4-21(20)39(36-25)14-24(41)38-13-19(28)10-22(38)26(42)34-23-5-7-37(35-23)8-6-27(29,30)31/h3-5,7,9,11-12,19,22H,6,8,10,13-14H2,1-2H3,(H,34,35,42)/t19-,22+/m1/s1
InChIKeyJOKOGWUYYDXNND-KNQAVFIVSA-N
MW586.55 g/mol
LogP3.73
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126623146) has the molecular formula C27H26F4N8O3 and a molecular weight of 586.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID126623146
Molecular FormulaC27H26F4N8O3
Molecular Weight586.55 g/mol
Exact Mass586.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H26F4N8O3/c1-15(40)25-20-9-17(18-11-32-16(2)33-12-18)3-4-21(20)39(36-25)14-24(41)38-13-19(28)10-22(38)26(42)34-23-5-7-37(35-23)8-6-27(29,30)31/h3-5,7,9,11-12,19,22H,6,8,10,13-14H2,1-2H3,(H,34,35,42)/t19-,22+/m1/s1
InChIKeyJOKOGWUYYDXNND-KNQAVFIVSA-N
XLogP3.73
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 126623146) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-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-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CCC(F)(F)F)n2)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-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is JOKOGWUYYDXNND-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H26F4N8O3/c1-15(40)25-20-9-17(18-11-32-16(2)33-12-18)3-4-21(20)39(36-25)14-24(41)38-13-19(28)10-22(38)26(42)34-23-5-7-37(35-23)8-6-27(29,30)31/h3-5,7,9,11-12,19,22H,6,8,10,13-14H2,1-2H3,(H,34,35,42)/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-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 586.55 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).