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

C26H23ClF4N8O3 — CID 126623162

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(CC(F)(F)F)cc2Cl)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H23ClF4N8O3/c1-13(40)23-18-5-15(16-7-32-14(2)33-8-16)3-4-20(18)39(35-23)11-22(41)38-9-17(28)6-21(38)25(42)34-24-19(27)10-37(36-24)12-26(29,30)31/h3-5,7-8,10,17,21H,6,9,11-12H2,1-2H3,(H,34,36,42)/t17-,21+/m1/s1
InChIKeyJVLZVAYDVFMONK-UTKZUKDTSA-N
MW606.97 g/mol
LogP3.99
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623162) has the molecular formula C26H23ClF4N8O3 and a molecular weight of 606.97 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623162
Molecular FormulaC26H23ClF4N8O3
Molecular Weight606.97 g/mol
Exact Mass606.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(CC(F)(F)F)cc2Cl)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H23ClF4N8O3/c1-13(40)23-18-5-15(16-7-32-14(2)33-8-16)3-4-20(18)39(35-23)11-22(41)38-9-17(28)6-21(38)25(42)34-24-19(27)10-37(36-24)12-26(29,30)31/h3-5,7-8,10,17,21H,6,9,11-12H2,1-2H3,(H,34,36,42)/t17-,21+/m1/s1
InChIKeyJVLZVAYDVFMONK-UTKZUKDTSA-N
XLogP3.99
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.97
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide (CID 126623162) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(CC(F)(F)F)cc2Cl)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]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JVLZVAYDVFMONK-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H23ClF4N8O3/c1-13(40)23-18-5-15(16-7-32-14(2)33-8-16)3-4-20(18)39(35-23)11-22(41)38-9-17(28)6-21(38)25(42)34-24-19(27)10-37(36-24)12-26(29,30)31/h3-5,7-8,10,17,21H,6,9,11-12H2,1-2H3,(H,34,36,42)/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]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 606.97 g/mol, XLogP of 3.99, 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]-N-[4-chloro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).