2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone

C27H25F4N9O3 — CID 135149175

IUPAC2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25F4N9O3/c1-14(41)24-19-7-16(17-9-32-15(2)33-10-17)3-4-20(19)40(36-24)13-23(42)39-11-18(28)8-21(39)25(43)37-5-6-38-22(12-37)34-35-26(38)27(29,30)31/h3-4,7,9-10,18,21H,5-6,8,11-13H2,1-2H3/t18-,21+/m1/s1
InChIKeyWKZJTIQPJZAWOQ-NQIIRXRSSA-N
MW599.55 g/mol
LogP2.60
Rot. Bonds5

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 135149175) has the molecular formula C27H25F4N9O3 and a molecular weight of 599.55 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID135149175
Molecular FormulaC27H25F4N9O3
Molecular Weight599.55 g/mol
Exact Mass599.20
IUPAC Name2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25F4N9O3/c1-14(41)24-19-7-16(17-9-32-15(2)33-10-17)3-4-20(19)40(36-24)13-23(42)39-11-18(28)8-21(39)25(43)37-5-6-38-22(12-37)34-35-26(38)27(29,30)31/h3-4,7,9-10,18,21H,5-6,8,11-13H2,1-2H3/t18-,21+/m1/s1
InChIKeyWKZJTIQPJZAWOQ-NQIIRXRSSA-N
XLogP2.60
TPSA132.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.55
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone 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 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone (CID 135149175) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is WKZJTIQPJZAWOQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H25F4N9O3/c1-14(41)24-19-7-16(17-9-32-15(2)33-10-17)3-4-20(19)40(36-24)13-23(42)39-11-18(28)8-21(39)25(43)37-5-6-38-22(12-37)34-35-26(38)27(29,30)31/h3-4,7,9-10,18,21H,5-6,8,11-13H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone?
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 599.55 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135149175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).