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

C27H26F4N8O3 — CID 126623029

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(CC(F)(F)F)cc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H26F4N8O3/c1-14-10-37(13-27(29,30)31)36-25(14)34-26(42)22-7-19(28)11-38(22)23(41)12-39-21-5-4-17(18-8-32-16(3)33-9-18)6-20(21)24(35-39)15(2)40/h4-6,8-10,19,22H,7,11-13H2,1-3H3,(H,34,36,42)/t19-,22+/m1/s1
InChIKeyRPTXGVUPWGFDAS-KNQAVFIVSA-N
MW586.55 g/mol
LogP3.65
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126623029) 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-[4-methyl-1-(2,2,2-trifluoroethyl)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-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID126623029
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-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(CC(F)(F)F)cc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H26F4N8O3/c1-14-10-37(13-27(29,30)31)36-25(14)34-26(42)22-7-19(28)11-38(22)23(41)12-39-21-5-4-17(18-8-32-16(3)33-9-18)6-20(21)24(35-39)15(2)40/h4-6,8-10,19,22H,7,11-13H2,1-3H3,(H,34,36,42)/t19-,22+/m1/s1
InChIKeyRPTXGVUPWGFDAS-KNQAVFIVSA-N
XLogP3.65
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 53.65
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-[4-methyl-1-(2,2,2-trifluoroethyl)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-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 126623029) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-methyl-1-(2,2,2-trifluoroethyl)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-[4-methyl-1-(2,2,2-trifluoroethyl)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-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(CC(F)(F)F)cc2C)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-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is RPTXGVUPWGFDAS-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H26F4N8O3/c1-14-10-37(13-27(29,30)31)36-25(14)34-26(42)22-7-19(28)11-38(22)23(41)12-39-21-5-4-17(18-8-32-16(3)33-9-18)6-20(21)24(35-39)15(2)40/h4-6,8-10,19,22H,7,11-13H2,1-3H3,(H,34,36,42)/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-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 586.55 g/mol, XLogP of 3.65, 7 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-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).