(2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

C21H19ClFN5O3 — CID 58619581

IUPAC(2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccc(-n2cccn2)cc1F)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClFN5O3/c22-13-2-4-14(5-3-13)25-21(31)27-12-16(29)11-19(27)20(30)26-18-7-6-15(10-17(18)23)28-9-1-8-24-28/h1-10,16,19,29H,11-12H2,(H,25,31)(H,26,30)/t16-,19-/m1/s1
InChIKeyKCADBSVJHUBUIU-VQIMIIECSA-N
MW443.87 g/mol
LogP3.27
Rot. Bonds4

About (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 58619581) has the molecular formula C21H19ClFN5O3 and a molecular weight of 443.87 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID58619581
Molecular FormulaC21H19ClFN5O3
Molecular Weight443.87 g/mol
Exact Mass443.12
IUPAC Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccc(-n2cccn2)cc1F)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClFN5O3/c22-13-2-4-14(5-3-13)25-21(31)27-12-16(29)11-19(27)20(30)26-18-7-6-15(10-17(18)23)28-9-1-8-24-28/h1-10,16,19,29H,11-12H2,(H,25,31)(H,26,30)/t16-,19-/m1/s1
InChIKeyKCADBSVJHUBUIU-VQIMIIECSA-N
XLogP3.27
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 58619581) is (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is O=C(Nc1ccc(-n2cccn2)cc1F)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is KCADBSVJHUBUIU-VQIMIIECSA-N. The full InChI is InChI=1S/C21H19ClFN5O3/c22-13-2-4-14(5-3-13)25-21(31)27-12-16(29)11-19(27)20(30)26-18-7-6-15(10-17(18)23)28-9-1-8-24-28/h1-10,16,19,29H,11-12H2,(H,25,31)(H,26,30)/t16-,19-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 443.87 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-chlorophenyl)-2-N-(2-fluoro-4-pyrazol-1-ylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 58619581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).