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

C36H32ClF2N7O5S — CID 126643045

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(=O)(=O)NC4CC4)ccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H32ClF2N7O5S/c1-19(47)35-28-12-21(22-15-40-20(2)41-16-22)6-11-31(28)46(43-35)18-33(48)45-17-23(38)13-32(45)36(49)42-30-5-3-4-26(34(30)39)27-14-25(9-10-29(27)37)52(50,51)44-24-7-8-24/h3-6,9-12,14-16,23-24,32,44H,7-8,13,17-18H2,1-2H3,(H,42,49)/t23-,32+/m1/s1
InChIKeyKFBRCSODKHASSW-HEIROHQZSA-N
MW748.21 g/mol
LogP5.48
Rot. Bonds10

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(cyclopropylsulfamoyl)phenyl]-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-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643045) has the molecular formula C36H32ClF2N7O5S and a molecular weight of 748.21 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-(cyclopropylsulfamoyl)phenyl]-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-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643045
Molecular FormulaC36H32ClF2N7O5S
Molecular Weight748.21 g/mol
Exact Mass747.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(=O)(=O)NC4CC4)ccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H32ClF2N7O5S/c1-19(47)35-28-12-21(22-15-40-20(2)41-16-22)6-11-31(28)46(43-35)18-33(48)45-17-23(38)13-32(45)36(49)42-30-5-3-4-26(34(30)39)27-14-25(9-10-29(27)37)52(50,51)44-24-7-8-24/h3-6,9-12,14-16,23-24,32,44H,7-8,13,17-18H2,1-2H3,(H,42,49)/t23-,32+/m1/s1
InChIKeyKFBRCSODKHASSW-HEIROHQZSA-N
XLogP5.48
TPSA156.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.21
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(cyclopropylsulfamoyl)phenyl]-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-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643045) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(cyclopropylsulfamoyl)phenyl]-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-(cyclopropylsulfamoyl)phenyl]-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-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(=O)(=O)NC4CC4)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-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is KFBRCSODKHASSW-HEIROHQZSA-N. The full InChI is InChI=1S/C36H32ClF2N7O5S/c1-19(47)35-28-12-21(22-15-40-20(2)41-16-22)6-11-31(28)46(43-35)18-33(48)45-17-23(38)13-32(45)36(49)42-30-5-3-4-26(34(30)39)27-14-25(9-10-29(27)37)52(50,51)44-24-7-8-24/h3-6,9-12,14-16,23-24,32,44H,7-8,13,17-18H2,1-2H3,(H,42,49)/t23-,32+/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-(cyclopropylsulfamoyl)phenyl]-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-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 748.21 g/mol, XLogP of 5.48, 10 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-(cyclopropylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).