(2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

C24H26ClFN6O3 — CID 11591437

IUPAC(2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCN(C)Cc1nccn1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H26ClFN6O3/c1-30(2)14-22-27-9-10-31(22)17-7-8-20(19(26)11-17)29-23(34)21-12-18(33)13-32(21)24(35)28-16-5-3-15(25)4-6-16/h3-11,18,21,33H,12-14H2,1-2H3,(H,28,35)(H,29,34)/t18-,21+/m1/s1
InChIKeyXKFANXFLLYOIAL-NQIIRXRSSA-N
MW500.96 g/mol
LogP3.33
Rot. Bonds6

About (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

(2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 11591437) has the molecular formula C24H26ClFN6O3 and a molecular weight of 500.96 g/mol. Its IUPAC name is (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID11591437
Molecular FormulaC24H26ClFN6O3
Molecular Weight500.96 g/mol
Exact Mass500.17
IUPAC Name(2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCN(C)Cc1nccn1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C24H26ClFN6O3/c1-30(2)14-22-27-9-10-31(22)17-7-8-20(19(26)11-17)29-23(34)21-12-18(33)13-32(21)24(35)28-16-5-3-15(25)4-6-16/h3-11,18,21,33H,12-14H2,1-2H3,(H,28,35)(H,29,34)/t18-,21+/m1/s1
InChIKeyXKFANXFLLYOIAL-NQIIRXRSSA-N
XLogP3.33
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 11591437) is (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is CN(C)Cc1nccn1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is XKFANXFLLYOIAL-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H26ClFN6O3/c1-30(2)14-22-27-9-10-31(22)17-7-8-20(19(26)11-17)29-23(34)21-12-18(33)13-32(21)24(35)28-16-5-3-15(25)4-6-16/h3-11,18,21,33H,12-14H2,1-2H3,(H,28,35)(H,29,34)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 500.96 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 11591437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).