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

C34H29F3N6O5S — CID 126642967

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)ccc3S(C)(=O)=O)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H29F3N6O5S/c1-18(44)33-26-11-20(21-14-38-19(2)39-15-21)7-9-28(26)43(41-33)17-31(45)42-16-23(36)13-29(42)34(46)40-27-6-4-5-24(32(27)37)25-12-22(35)8-10-30(25)49(3,47)48/h4-12,14-15,23,29H,13,16-17H2,1-3H3,(H,40,46)/t23-,29+/m1/s1
InChIKeyYUNBZWYDNPTXJJ-BTYSJIOQSA-N
MW690.70 g/mol
LogP4.93
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(5-fluoro-2-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-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 126642967) has the molecular formula C34H29F3N6O5S and a molecular weight of 690.70 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-(5-fluoro-2-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-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID126642967
Molecular FormulaC34H29F3N6O5S
Molecular Weight690.70 g/mol
Exact Mass690.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)ccc3S(C)(=O)=O)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H29F3N6O5S/c1-18(44)33-26-11-20(21-14-38-19(2)39-15-21)7-9-28(26)43(41-33)17-31(45)42-16-23(36)13-29(42)34(46)40-27-6-4-5-24(32(27)37)25-12-22(35)8-10-30(25)49(3,47)48/h4-12,14-15,23,29H,13,16-17H2,1-3H3,(H,40,46)/t23-,29+/m1/s1
InChIKeyYUNBZWYDNPTXJJ-BTYSJIOQSA-N
XLogP4.93
TPSA144.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.70
LogP ≤ 54.93
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-(5-fluoro-2-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-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide (CID 126642967) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(5-fluoro-2-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-(5-fluoro-2-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-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)ccc3S(C)(=O)=O)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-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is YUNBZWYDNPTXJJ-BTYSJIOQSA-N. The full InChI is InChI=1S/C34H29F3N6O5S/c1-18(44)33-26-11-20(21-14-38-19(2)39-15-21)7-9-28(26)43(41-33)17-31(45)42-16-23(36)13-29(42)34(46)40-27-6-4-5-24(32(27)37)25-12-22(35)8-10-30(25)49(3,47)48/h4-12,14-15,23,29H,13,16-17H2,1-3H3,(H,40,46)/t23-,29+/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-(5-fluoro-2-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-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 690.70 g/mol, XLogP of 4.93, 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-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126642967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).