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

C25H23F4N9O3 — CID 126622950

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H23F4N9O3/c1-13(39)22-18-5-15(16-7-30-14(2)31-8-16)3-4-19(18)38(34-22)10-21(40)37-9-17(26)6-20(37)23(41)33-24-32-12-36(35-24)11-25(27,28)29/h3-5,7-8,12,17,20H,6,9-11H2,1-2H3,(H,33,35,41)/t17-,20+/m1/s1
InChIKeyYVVIQBMTTRGFBW-XLIONFOSSA-N
MW573.51 g/mol
LogP2.74
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126622950) has the molecular formula C25H23F4N9O3 and a molecular weight of 573.51 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-(2,2,2-trifluoroethyl)-1,2,4-triazol-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-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID126622950
Molecular FormulaC25H23F4N9O3
Molecular Weight573.51 g/mol
Exact Mass573.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H23F4N9O3/c1-13(39)22-18-5-15(16-7-30-14(2)31-8-16)3-4-19(18)38(34-22)10-21(40)37-9-17(26)6-20(37)23(41)33-24-32-12-36(35-24)11-25(27,28)29/h3-5,7-8,12,17,20H,6,9-11H2,1-2H3,(H,33,35,41)/t17-,20+/m1/s1
InChIKeyYVVIQBMTTRGFBW-XLIONFOSSA-N
XLogP2.74
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 52.74
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-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-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-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide (CID 126622950) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-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-(2,2,2-trifluoroethyl)-1,2,4-triazol-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-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncn(CC(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-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is YVVIQBMTTRGFBW-XLIONFOSSA-N. The full InChI is InChI=1S/C25H23F4N9O3/c1-13(39)22-18-5-15(16-7-30-14(2)31-8-16)3-4-19(18)38(34-22)10-21(40)37-9-17(26)6-20(37)23(41)33-24-32-12-36(35-24)11-25(27,28)29/h3-5,7-8,12,17,20H,6,9-11H2,1-2H3,(H,33,35,41)/t17-,20+/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-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 573.51 g/mol, XLogP of 2.74, 7 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-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126622950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).