3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

C24H20ClFN4O3 — CID 135138545

About 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 135138545) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 135138545
• Molecular Formula: C24H20ClFN4O3
• Molecular Weight: 466.90 g/mol
• Exact Mass: 466.12
• IUPAC Name: 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: O=C(N[C@@H](CO)C(O)c1ccccn1)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C24H20ClFN4O3/c25-17-5-3-4-16(24(33)28-21(13-31)23(32)18-6-1-2-11-27-18)22(17)20-12-19(29-30-20)14-7-9-15(26)10-8-14/h1-12,21,23,31-32H,13H2,(H,28,33)(H,29,30)/t21-,23?/m0/s1
• InChIKey: OHZIOAJZRLPBSK-BBQAJUCSSA-N
• XLogP: 3.76
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.90
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 135138545) is 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

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

The canonical SMILES for 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is O=C(N[C@@H](CO)C(O)c1ccccn1)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1.

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

The InChIKey is OHZIOAJZRLPBSK-BBQAJUCSSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c25-17-5-3-4-16(24(33)28-21(13-31)23(32)18-6-1-2-11-27-18)22(17)20-12-19(29-30-20)14-7-9-15(26)10-8-14/h1-12,21,23,31-32H,13H2,(H,28,33)(H,29,30)/t21-,23?/m0/s1.

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

3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 466.90 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 135138545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).