(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C25H22ClF5N4O5S — CID 91844727

IUPAC(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(NS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C25H22ClF5N4O5S/c1-13(36)18-11-34(20-8-16(5-6-17(18)20)33-41(39,40)25(29,30)31)12-22(37)35-10-15(27)7-21(35)24(38)32-9-14-3-2-4-19(26)23(14)28/h2-6,8,11,15,21,33H,7,9-10,12H2,1H3,(H,32,38)/t15-,21+/m1/s1
InChIKeySQTJLNWMLDJDNK-VFNWGFHPSA-N
MW620.98 g/mol
LogP4.15
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 91844727) has the molecular formula C25H22ClF5N4O5S and a molecular weight of 620.98 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID91844727
Molecular FormulaC25H22ClF5N4O5S
Molecular Weight620.98 g/mol
Exact Mass620.09
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(NS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C25H22ClF5N4O5S/c1-13(36)18-11-34(20-8-16(5-6-17(18)20)33-41(39,40)25(29,30)31)12-22(37)35-10-15(27)7-21(35)24(38)32-9-14-3-2-4-19(26)23(14)28/h2-6,8,11,15,21,33H,7,9-10,12H2,1H3,(H,32,38)/t15-,21+/m1/s1
InChIKeySQTJLNWMLDJDNK-VFNWGFHPSA-N
XLogP4.15
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.98
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 91844727) is (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(NS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SQTJLNWMLDJDNK-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H22ClF5N4O5S/c1-13(36)18-11-34(20-8-16(5-6-17(18)20)33-41(39,40)25(29,30)31)12-22(37)35-10-15(27)7-21(35)24(38)32-9-14-3-2-4-19(26)23(14)28/h2-6,8,11,15,21,33H,7,9-10,12H2,1H3,(H,32,38)/t15-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 620.98 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 91844727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).