N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C20H20ClF4N5O3 — CID 163200387

About N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 163200387) has the molecular formula C20H20ClF4N5O3 and a molecular weight of 489.86 g/mol. Its IUPAC name is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 163200387
• Molecular Formula: C20H20ClF4N5O3
• Molecular Weight: 489.86 g/mol
• Exact Mass: 489.12
• IUPAC Name: N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3C)cc2F)nc1[C@H](C)O
• InChI: InChI=1S/C20H20ClF4N5O3/c1-8-7-30(29-16(8)10(3)31)14-6-15(33-11(4)20(23,24)25)12(5-13(14)22)19(32)26-17-9(2)27-28-18(17)21/h5-7,10-11,31H,1-4H3,(H,26,32)(H,27,28)/t10-,11-/m0/s1
• InChIKey: CCDUTJJWLBOJAX-QWRGUYRKSA-N
• XLogP: 4.64
• TPSA: 105.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.86
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 163200387) is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1cn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3C)cc2F)nc1[C@H](C)O.

What is the InChIKey of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is CCDUTJJWLBOJAX-QWRGUYRKSA-N. The full InChI is InChI=1S/C20H20ClF4N5O3/c1-8-7-30(29-16(8)10(3)31)14-6-15(33-11(4)20(23,24)25)12(5-13(14)22)19(32)26-17-9(2)27-28-18(17)21/h5-7,10-11,31H,1-4H3,(H,26,32)(H,27,28)/t10-,11-/m0/s1.

What are the key properties of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 489.86 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methylpyrazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 163200387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).