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1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone

C28H25F4N7O4 — CID 152954455

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2ccnc(OCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H25F4N7O4/c1-15(40)26-21-7-17(18-10-34-16(2)35-11-18)3-4-22(21)39(37-26)13-25(42)38-12-19(29)8-23(38)24(41)9-20-5-6-33-27(36-20)43-14-28(30,31)32/h3-7,10-11,19,23H,8-9,12-14H2,1-2H3/t19-,23+/m1/s1
InChIKeyUPIPWTZUKNFFGC-XXBNENTESA-N
MW599.55 g/mol
LogP3.49
Rot. Bonds9

About 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone (PubChem CID 152954455) has the molecular formula C28H25F4N7O4 and a molecular weight of 599.55 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
PubChem CID152954455
Molecular FormulaC28H25F4N7O4
Molecular Weight599.55 g/mol
Exact Mass599.19
IUPAC Name1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2ccnc(OCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H25F4N7O4/c1-15(40)26-21-7-17(18-10-34-16(2)35-11-18)3-4-22(21)39(37-26)13-25(42)38-12-19(29)8-23(38)24(41)9-20-5-6-33-27(36-20)43-14-28(30,31)32/h3-7,10-11,19,23H,8-9,12-14H2,1-2H3/t19-,23+/m1/s1
InChIKeyUPIPWTZUKNFFGC-XXBNENTESA-N
XLogP3.49
TPSA133.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone (CID 152954455) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2ccnc(OCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The InChIKey is UPIPWTZUKNFFGC-XXBNENTESA-N. The full InChI is InChI=1S/C28H25F4N7O4/c1-15(40)26-21-7-17(18-10-34-16(2)35-11-18)3-4-22(21)39(37-26)13-25(42)38-12-19(29)8-23(38)24(41)9-20-5-6-33-27(36-20)43-14-28(30,31)32/h3-7,10-11,19,23H,8-9,12-14H2,1-2H3/t19-,23+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone has a molecular weight of 599.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 152954455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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