(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide

C26H22F4N8O3 — CID 126643379

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H22F4N8O3/c1-13(39)24-18-5-15(16-7-32-14(2)33-8-16)3-4-19(18)38(36-24)12-23(40)37-11-17(27)6-20(37)25(41)35-22-10-31-9-21(34-22)26(28,29)30/h3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,34,35,41)/t17-,20+/m1/s1
InChIKeyCDAMQDLPUGEZMT-XLIONFOSSA-N
MW570.51 g/mol
LogP3.39
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 126643379) has the molecular formula C26H22F4N8O3 and a molecular weight of 570.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-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-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID126643379
Molecular FormulaC26H22F4N8O3
Molecular Weight570.51 g/mol
Exact Mass570.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H22F4N8O3/c1-13(39)24-18-5-15(16-7-32-14(2)33-8-16)3-4-19(18)38(36-24)12-23(40)37-11-17(27)6-20(37)25(41)35-22-10-31-9-21(34-22)26(28,29)30/h3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,34,35,41)/t17-,20+/m1/s1
InChIKeyCDAMQDLPUGEZMT-XLIONFOSSA-N
XLogP3.39
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 53.39
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-[6-(trifluoromethyl)pyrazin-2-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-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide (CID 126643379) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-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-[6-(trifluoromethyl)pyrazin-2-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-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(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-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CDAMQDLPUGEZMT-XLIONFOSSA-N. The full InChI is InChI=1S/C26H22F4N8O3/c1-13(39)24-18-5-15(16-7-32-14(2)33-8-16)3-4-19(18)38(36-24)12-23(40)37-11-17(27)6-20(37)25(41)35-22-10-31-9-21(34-22)26(28,29)30/h3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,34,35,41)/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-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 570.51 g/mol, XLogP of 3.39, 6 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-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).