(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide

C29H23F4N7O4 — CID 126622957

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2C#N)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H23F4N7O4/c1-15(41)27-20-8-17(18-11-35-16(2)36-12-18)6-7-23(20)40(38-27)14-26(42)39-13-19(30)9-24(39)28(43)37-22-4-3-5-25(21(22)10-34)44-29(31,32)33/h3-8,11-12,19,24H,9,13-14H2,1-2H3,(H,37,43)/t19-,24+/m1/s1
InChIKeyLYKAGOTXJRALLK-DVECYGJZSA-N
MW609.54 g/mol
LogP4.35
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622957) has the molecular formula C29H23F4N7O4 and a molecular weight of 609.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622957
Molecular FormulaC29H23F4N7O4
Molecular Weight609.54 g/mol
Exact Mass609.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2C#N)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H23F4N7O4/c1-15(41)27-20-8-17(18-11-35-16(2)36-12-18)6-7-23(20)40(38-27)14-26(42)39-13-19(30)9-24(39)28(43)37-22-4-3-5-25(21(22)10-34)44-29(31,32)33/h3-8,11-12,19,24H,9,13-14H2,1-2H3,(H,37,43)/t19-,24+/m1/s1
InChIKeyLYKAGOTXJRALLK-DVECYGJZSA-N
XLogP4.35
TPSA143.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126622957) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-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-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2C#N)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-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LYKAGOTXJRALLK-DVECYGJZSA-N. The full InChI is InChI=1S/C29H23F4N7O4/c1-15(41)27-20-8-17(18-11-35-16(2)36-12-18)6-7-23(20)40(38-27)14-26(42)39-13-19(30)9-24(39)28(43)37-22-4-3-5-25(21(22)10-34)44-29(31,32)33/h3-8,11-12,19,24H,9,13-14H2,1-2H3,(H,37,43)/t19-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 609.54 g/mol, XLogP of 4.35, 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-[2-cyano-3-(trifluoromethoxy)phenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).