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

C34H30F2N6O5S — CID 126623345

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cccc(S(C)(=O)=O)c3)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H30F2N6O5S/c1-19(43)33-27-13-21(23-15-37-20(2)38-16-23)10-11-29(27)42(40-33)18-31(44)41-17-24(35)14-30(41)34(45)39-28-9-5-8-26(32(28)36)22-6-4-7-25(12-22)48(3,46)47/h4-13,15-16,24,30H,14,17-18H2,1-3H3,(H,39,45)/t24-,30+/m1/s1
InChIKeyDYOXIJKDGYEHKN-HLADLETHSA-N
MW672.71 g/mol
LogP4.79
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 126623345) has the molecular formula C34H30F2N6O5S and a molecular weight of 672.71 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]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-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID126623345
Molecular FormulaC34H30F2N6O5S
Molecular Weight672.71 g/mol
Exact Mass672.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cccc(S(C)(=O)=O)c3)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H30F2N6O5S/c1-19(43)33-27-13-21(23-15-37-20(2)38-16-23)10-11-29(27)42(40-33)18-31(44)41-17-24(35)14-30(41)34(45)39-28-9-5-8-26(32(28)36)22-6-4-7-25(12-22)48(3,46)47/h4-13,15-16,24,30H,14,17-18H2,1-3H3,(H,39,45)/t24-,30+/m1/s1
InChIKeyDYOXIJKDGYEHKN-HLADLETHSA-N
XLogP4.79
TPSA144.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.71
LogP ≤ 54.79
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]-4-fluoro-N-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]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-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide (CID 126623345) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]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-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]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-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cccc(S(C)(=O)=O)c3)c2F)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-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is DYOXIJKDGYEHKN-HLADLETHSA-N. The full InChI is InChI=1S/C34H30F2N6O5S/c1-19(43)33-27-13-21(23-15-37-20(2)38-16-23)10-11-29(27)42(40-33)18-31(44)41-17-24(35)14-30(41)34(45)39-28-9-5-8-26(32(28)36)22-6-4-7-25(12-22)48(3,46)47/h4-13,15-16,24,30H,14,17-18H2,1-3H3,(H,39,45)/t24-,30+/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-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 672.71 g/mol, XLogP of 4.79, 8 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-[2-fluoro-3-(3-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126623345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).