N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide

C26H22F4N4O4 — CID 135138490

About N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide

N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 135138490) has the molecular formula C26H22F4N4O4 and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 135138490
• Molecular Formula: C26H22F4N4O4
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.16
• IUPAC Name: N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide
• SMILES: O=C(N[C@H](Cc1ccccn1)C(O)CO)c1cccc(OC(F)(F)F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C26H22F4N4O4/c27-16-9-7-15(8-10-16)19-13-21(34-33-19)24-18(5-3-6-23(24)38-26(28,29)30)25(37)32-20(22(36)14-35)12-17-4-1-2-11-31-17/h1-11,13,20,22,35-36H,12,14H2,(H,32,37)(H,33,34)/t20-,22?/m1/s1
• InChIKey: NLKRNMVOLKAYKK-PSDZMVHGSA-N
• XLogP: 3.87
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide (CID 135138490) is N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide is O=C(N[C@H](Cc1ccccn1)C(O)CO)c1cccc(OC(F)(F)F)c1-c1cc(-c2ccc(F)cc2)n[nH]1.

What is the InChIKey of N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide?

The InChIKey is NLKRNMVOLKAYKK-PSDZMVHGSA-N. The full InChI is InChI=1S/C26H22F4N4O4/c27-16-9-7-15(8-10-16)19-13-21(34-33-19)24-18(5-3-6-23(24)38-26(28,29)30)25(37)32-20(22(36)14-35)12-17-4-1-2-11-31-17/h1-11,13,20,22,35-36H,12,14H2,(H,32,37)(H,33,34)/t20-,22?/m1/s1.

What are the key properties of N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide?

N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 530.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 135138490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).