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

C27H26F4N8O3 — CID 126623364

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C)n(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H26F4N8O3/c1-14-6-23(35-39(14)13-27(29,30)31)34-26(42)22-8-19(28)11-37(22)24(41)12-38-21-5-4-17(18-9-32-16(3)33-10-18)7-20(21)25(36-38)15(2)40/h4-7,9-10,19,22H,8,11-13H2,1-3H3,(H,34,35,42)/t19-,22+/m1/s1
InChIKeyMFCHVUWQBVDMHW-KNQAVFIVSA-N
MW586.55 g/mol
LogP3.65
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126623364) has the molecular formula C27H26F4N8O3 and a molecular weight of 586.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-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-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID126623364
Molecular FormulaC27H26F4N8O3
Molecular Weight586.55 g/mol
Exact Mass586.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C)n(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H26F4N8O3/c1-14-6-23(35-39(14)13-27(29,30)31)34-26(42)22-8-19(28)11-37(22)24(41)12-38-21-5-4-17(18-9-32-16(3)33-10-18)7-20(21)25(36-38)15(2)40/h4-7,9-10,19,22H,8,11-13H2,1-3H3,(H,34,35,42)/t19-,22+/m1/s1
InChIKeyMFCHVUWQBVDMHW-KNQAVFIVSA-N
XLogP3.65
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-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-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 126623364) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-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-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-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-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C)n(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-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is MFCHVUWQBVDMHW-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H26F4N8O3/c1-14-6-23(35-39(14)13-27(29,30)31)34-26(42)22-8-19(28)11-37(22)24(41)12-38-21-5-4-17(18-9-32-16(3)33-10-18)7-20(21)25(36-38)15(2)40/h4-7,9-10,19,22H,8,11-13H2,1-3H3,(H,34,35,42)/t19-,22+/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-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 586.55 g/mol, XLogP of 3.65, 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-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).