(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C33H28ClF2N7O5S — CID 126642908

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(N)(=O)=O)ccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H28ClF2N7O5S/c1-17(44)32-25-10-19(20-13-38-18(2)39-14-20)6-9-28(25)43(41-32)16-30(45)42-15-21(35)11-29(42)33(46)40-27-5-3-4-23(31(27)36)24-12-22(49(37,47)48)7-8-26(24)34/h3-10,12-14,21,29H,11,15-16H2,1-2H3,(H,40,46)(H2,37,47,48)/t21-,29+/m1/s1
InChIKeyGGOIOOYAFPJIFL-PBBNMVCDSA-N
MW708.15 g/mol
LogP4.69
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642908) has the molecular formula C33H28ClF2N7O5S and a molecular weight of 708.15 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642908
Molecular FormulaC33H28ClF2N7O5S
Molecular Weight708.15 g/mol
Exact Mass707.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(N)(=O)=O)ccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H28ClF2N7O5S/c1-17(44)32-25-10-19(20-13-38-18(2)39-14-20)6-9-28(25)43(41-32)16-30(45)42-15-21(35)11-29(42)33(46)40-27-5-3-4-23(31(27)36)24-12-22(49(37,47)48)7-8-26(24)34/h3-10,12-14,21,29H,11,15-16H2,1-2H3,(H,40,46)(H2,37,47,48)/t21-,29+/m1/s1
InChIKeyGGOIOOYAFPJIFL-PBBNMVCDSA-N
XLogP4.69
TPSA170.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.15
LogP ≤ 54.69
H-Bond Donors ≤ 52
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-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126642908) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-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-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(N)(=O)=O)ccc3Cl)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]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is GGOIOOYAFPJIFL-PBBNMVCDSA-N. The full InChI is InChI=1S/C33H28ClF2N7O5S/c1-17(44)32-25-10-19(20-13-38-18(2)39-14-20)6-9-28(25)43(41-32)16-30(45)42-15-21(35)11-29(42)33(46)40-27-5-3-4-23(31(27)36)24-12-22(49(37,47)48)7-8-26(24)34/h3-10,12-14,21,29H,11,15-16H2,1-2H3,(H,40,46)(H2,37,47,48)/t21-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 708.15 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 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-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).