(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

C30H24F5N7O4 — CID 126643344

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C30H24F5N7O4/c1-15-8-25-36-11-18(12-42(25)38-15)17-6-7-22-20(9-17)28(16(2)43)39-41(22)14-26(44)40-13-19(31)10-23(40)29(45)37-21-4-3-5-24(27(21)32)46-30(33,34)35/h3-9,11-12,19,23H,10,13-14H2,1-2H3,(H,37,45)/t19-,23+/m1/s1
InChIKeyXTAAFYFDZKVYCN-XXBNENTESA-N
MW641.56 g/mol
LogP4.87
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide (PubChem CID 126643344) has the molecular formula C30H24F5N7O4 and a molecular weight of 641.56 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
PubChem CID126643344
Molecular FormulaC30H24F5N7O4
Molecular Weight641.56 g/mol
Exact Mass641.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C30H24F5N7O4/c1-15-8-25-36-11-18(12-42(25)38-15)17-6-7-22-20(9-17)28(16(2)43)39-41(22)14-26(44)40-13-19(31)10-23(40)29(45)37-21-4-3-5-24(27(21)32)46-30(33,34)35/h3-9,11-12,19,23H,10,13-14H2,1-2H3,(H,37,45)/t19-,23+/m1/s1
InChIKeyXTAAFYFDZKVYCN-XXBNENTESA-N
XLogP4.87
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide (CID 126643344) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is XTAAFYFDZKVYCN-XXBNENTESA-N. The full InChI is InChI=1S/C30H24F5N7O4/c1-15-8-25-36-11-18(12-42(25)38-15)17-6-7-22-20(9-17)28(16(2)43)39-41(22)14-26(44)40-13-19(31)10-23(40)29(45)37-21-4-3-5-24(27(21)32)46-30(33,34)35/h3-9,11-12,19,23H,10,13-14H2,1-2H3,(H,37,45)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 641.56 g/mol, XLogP of 4.87, 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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).