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

C27H24F4N8O4 — CID 126643019

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccnc(OCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H24F4N8O4/c1-14(40)24-19-7-16(17-9-33-15(2)34-10-17)3-4-20(19)39(37-24)12-23(41)38-11-18(28)8-21(38)25(42)35-22-5-6-32-26(36-22)43-13-27(29,30)31/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,32,35,36,42)/t18-,21+/m1/s1
InChIKeyBIWHWYQWDWGGMY-NQIIRXRSSA-N
MW600.53 g/mol
LogP3.31
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 126643019) has the molecular formula C27H24F4N8O4 and a molecular weight of 600.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-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-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID126643019
Molecular FormulaC27H24F4N8O4
Molecular Weight600.53 g/mol
Exact Mass600.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccnc(OCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H24F4N8O4/c1-14(40)24-19-7-16(17-9-33-15(2)34-10-17)3-4-20(19)39(37-24)12-23(41)38-11-18(28)8-21(38)25(42)35-22-5-6-32-26(36-22)43-13-27(29,30)31/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,32,35,36,42)/t18-,21+/m1/s1
InChIKeyBIWHWYQWDWGGMY-NQIIRXRSSA-N
XLogP3.31
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-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-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 126643019) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-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-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-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-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccnc(OCC(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-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is BIWHWYQWDWGGMY-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H24F4N8O4/c1-14(40)24-19-7-16(17-9-33-15(2)34-10-17)3-4-20(19)39(37-24)12-23(41)38-11-18(28)8-21(38)25(42)35-22-5-6-32-26(36-22)43-13-27(29,30)31/h3-7,9-10,18,21H,8,11-13H2,1-2H3,(H,32,35,36,42)/t18-,21+/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-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 600.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).