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

C26H23F4N7O3S — CID 126623410

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(CC(F)(F)F)cs2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H23F4N7O3S/c1-13(38)23-19-5-15(16-8-31-14(2)32-9-16)3-4-20(19)37(35-23)11-22(39)36-10-17(27)6-21(36)24(40)34-25-33-18(12-41-25)7-26(28,29)30/h3-5,8-9,12,17,21H,6-7,10-11H2,1-2H3,(H,33,34,40)/t17-,21+/m1/s1
InChIKeyCJNLXZUFRFSLPX-UTKZUKDTSA-N
MW589.58 g/mol
LogP4.14
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 126623410) has the molecular formula C26H23F4N7O3S and a molecular weight of 589.58 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-(2,2,2-trifluoroethyl)-1,3-thiazol-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-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID126623410
Molecular FormulaC26H23F4N7O3S
Molecular Weight589.58 g/mol
Exact Mass589.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(CC(F)(F)F)cs2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H23F4N7O3S/c1-13(38)23-19-5-15(16-8-31-14(2)32-9-16)3-4-20(19)37(35-23)11-22(39)36-10-17(27)6-21(36)24(40)34-25-33-18(12-41-25)7-26(28,29)30/h3-5,8-9,12,17,21H,6-7,10-11H2,1-2H3,(H,33,34,40)/t17-,21+/m1/s1
InChIKeyCJNLXZUFRFSLPX-UTKZUKDTSA-N
XLogP4.14
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 54.14
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-(2,2,2-trifluoroethyl)-1,3-thiazol-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-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 126623410) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-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-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-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-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(CC(F)(F)F)cs2)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-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CJNLXZUFRFSLPX-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H23F4N7O3S/c1-13(38)23-19-5-15(16-8-31-14(2)32-9-16)3-4-20(19)37(35-23)11-22(39)36-10-17(27)6-21(36)24(40)34-25-33-18(12-41-25)7-26(28,29)30/h3-5,8-9,12,17,21H,6-7,10-11H2,1-2H3,(H,33,34,40)/t17-,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-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 589.58 g/mol, XLogP of 4.14, 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-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).