(2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide

C22H25F3N6O3 — CID 118208488

About (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide

(2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide (PubChem CID 118208488) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
• PubChem CID: 118208488
• Molecular Formula: C22H25F3N6O3
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.19
• IUPAC Name: (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
• SMILES: COCCCNC(=O)[C@@H](O)Cn1cc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1
• InChI: InChI=1S/C22H25F3N6O3/c1-14-8-15(10-17(9-14)29-21-27-6-4-19(30-21)22(23,24)25)16-11-28-31(12-16)13-18(32)20(33)26-5-3-7-34-2/h4,6,8-12,18,32H,3,5,7,13H2,1-2H3,(H,26,33)(H,27,29,30)/t18-/m0/s1
• InChIKey: OZYMEXUDKZNZHR-SFHVURJKSA-N
• XLogP: 2.92
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide?

The IUPAC name of (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide (CID 118208488) is (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide.

What is the SMILES notation for (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide?

The canonical SMILES for (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide is COCCCNC(=O)[C@@H](O)Cn1cc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1.

What is the InChIKey of (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide?

The InChIKey is OZYMEXUDKZNZHR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-14-8-15(10-17(9-14)29-21-27-6-4-19(30-21)22(23,24)25)16-11-28-31(12-16)13-18(32)20(33)26-5-3-7-34-2/h4,6,8-12,18,32H,3,5,7,13H2,1-2H3,(H,26,33)(H,27,29,30)/t18-/m0/s1.

What are the key properties of (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide?

(2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide has a molecular weight of 478.48 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 118208488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).