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

C25H22F2N4O3 — CID 135138633

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

N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 135138633) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 135138633
• Molecular Formula: C25H22F2N4O3
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.17
• IUPAC Name: N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: O=C(N[C@H](Cc1ccccn1)[C@@H](O)CO)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C25H22F2N4O3/c26-16-9-7-15(8-10-16)20-13-22(31-30-20)24-18(5-3-6-19(24)27)25(34)29-21(23(33)14-32)12-17-4-1-2-11-28-17/h1-11,13,21,23,32-33H,12,14H2,(H,29,34)(H,30,31)/t21-,23+/m1/s1
• InChIKey: VKUFZZYFVAXACE-GGAORHGYSA-N
• XLogP: 3.11
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 135138633) is N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

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

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

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

The InChIKey is VKUFZZYFVAXACE-GGAORHGYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c26-16-9-7-15(8-10-16)20-13-22(31-30-20)24-18(5-3-6-19(24)27)25(34)29-21(23(33)14-32)12-17-4-1-2-11-28-17/h1-11,13,21,23,32-33H,12,14H2,(H,29,34)(H,30,31)/t21-,23+/m1/s1.

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

N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 464.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 135138633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).