(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide

C25H32ClN5OS — CID 125015363

IUPAC(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)n1
InChIInChI=1S/C25H32ClN5OS/c1-24(2,3)20-14-33-23(28-20)29-22(32)19-13-17(18-11-12-31(30-18)25(4,5)6)21(27-19)15-7-9-16(26)10-8-15/h7-12,14,17,19,21,27H,13H2,1-6H3,(H,28,29,32)/t17-,19-,21-/m0/s1
InChIKeyWSZVFQMIAYIFGP-CUWPLCDZSA-N
MW486.09 g/mol
LogP5.87
Rot. Bonds4

About (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide

(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide (PubChem CID 125015363) has the molecular formula C25H32ClN5OS and a molecular weight of 486.09 g/mol. Its IUPAC name is (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide
PubChem CID125015363
Molecular FormulaC25H32ClN5OS
Molecular Weight486.09 g/mol
Exact Mass485.20
IUPAC Name(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)n1
InChIInChI=1S/C25H32ClN5OS/c1-24(2,3)20-14-33-23(28-20)29-22(32)19-13-17(18-11-12-31(30-18)25(4,5)6)21(27-19)15-7-9-16(26)10-8-15/h7-12,14,17,19,21,27H,13H2,1-6H3,(H,28,29,32)/t17-,19-,21-/m0/s1
InChIKeyWSZVFQMIAYIFGP-CUWPLCDZSA-N
XLogP5.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.09
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide (CID 125015363) is (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide is CC(C)(C)c1csc(NC(=O)[C@@H]2C[C@@H](c3ccn(C(C)(C)C)n3)[C@H](c3ccc(Cl)cc3)N2)n1.
What is the InChIKey of (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is WSZVFQMIAYIFGP-CUWPLCDZSA-N. The full InChI is InChI=1S/C25H32ClN5OS/c1-24(2,3)20-14-33-23(28-20)29-22(32)19-13-17(18-11-12-31(30-18)25(4,5)6)21(27-19)15-7-9-16(26)10-8-15/h7-12,14,17,19,21,27H,13H2,1-6H3,(H,28,29,32)/t17-,19-,21-/m0/s1.
What are the key properties of (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide?
(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 486.09 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 125015363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).