N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide

C25H22F3N5O3S — CID 175936636

About N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide

N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide (PubChem CID 175936636) has the molecular formula C25H22F3N5O3S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide
• PubChem CID: 175936636
• Molecular Formula: C25H22F3N5O3S
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.14
• IUPAC Name: N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide
• SMILES: O=C(N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCc1nccs1)c1cnn(Cc2cc(F)c(F)cc2F)c1
• InChI: InChI=1S/C25H22F3N5O3S/c26-18-10-20(28)19(27)9-16(18)13-33-14-17(11-31-33)24(35)32-21(8-15-4-2-1-3-5-15)23(34)25(36)30-12-22-29-6-7-37-22/h1-7,9-11,14,21,23,34H,8,12-13H2,(H,30,36)(H,32,35)/t21-,23+/m1/s1
• InChIKey: AHZSRXOCRCPIQP-GGAORHGYSA-N
• XLogP: 2.82
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide?

The IUPAC name of N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide (CID 175936636) is N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide is O=C(N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCc1nccs1)c1cnn(Cc2cc(F)c(F)cc2F)c1.

What is the InChIKey of N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide?

The InChIKey is AHZSRXOCRCPIQP-GGAORHGYSA-N. The full InChI is InChI=1S/C25H22F3N5O3S/c26-18-10-20(28)19(27)9-16(18)13-33-14-17(11-31-33)24(35)32-21(8-15-4-2-1-3-5-15)23(34)25(36)30-12-22-29-6-7-37-22/h1-7,9-11,14,21,23,34H,8,12-13H2,(H,30,36)(H,32,35)/t21-,23+/m1/s1.

What are the key properties of N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide?

N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-hydroxy-4-oxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]-1-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 175936636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).