(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C27H23F4N7O3 — CID 126623250

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H23F4N7O3/c1-14(39)25-19-8-16(17-10-32-15(2)33-11-17)6-7-20(19)38(36-25)13-24(40)37-12-18(28)9-21(37)26(41)35-23-5-3-4-22(34-23)27(29,30)31/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,34,35,41)/t18-,21+/m1/s1
InChIKeyZJCIQPWHIMILCA-NQIIRXRSSA-N
MW569.52 g/mol
LogP4.00
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 126623250) has the molecular formula C27H23F4N7O3 and a molecular weight of 569.52 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]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-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID126623250
Molecular FormulaC27H23F4N7O3
Molecular Weight569.52 g/mol
Exact Mass569.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H23F4N7O3/c1-14(39)25-19-8-16(17-10-32-15(2)33-11-17)6-7-20(19)38(36-25)13-24(40)37-12-18(28)9-21(37)26(41)35-23-5-3-4-22(34-23)27(29,30)31/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,34,35,41)/t18-,21+/m1/s1
InChIKeyZJCIQPWHIMILCA-NQIIRXRSSA-N
XLogP4.00
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]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-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 126623250) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]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-[6-(trifluoromethyl)-2-pyridinyl]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-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(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-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is ZJCIQPWHIMILCA-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H23F4N7O3/c1-14(39)25-19-8-16(17-10-32-15(2)33-11-17)6-7-20(19)38(36-25)13-24(40)37-12-18(28)9-21(37)26(41)35-23-5-3-4-22(34-23)27(29,30)31/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,34,35,41)/t18-,21+/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-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 569.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).