N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C21H24ClF4N5O3 — CID 171918965

About N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 171918965) has the molecular formula C21H24ClF4N5O3 and a molecular weight of 505.90 g/mol. Its IUPAC name is N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 171918965
• Molecular Formula: C21H24ClF4N5O3
• Molecular Weight: 505.90 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: Cc1ncc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)NC3C(C)NNC3Cl)cc2F)nc1C(C)O
• InChI: InChI=1S/C21H24ClF4N5O3/c1-8-17(10(3)32)28-15(7-27-8)12-6-16(34-11(4)21(24,25)26)13(5-14(12)23)20(33)29-18-9(2)30-31-19(18)22/h5-7,9-11,18-19,30-32H,1-4H3,(H,29,33)/t9?,10?,11-,18?,19?/m0/s1
• InChIKey: MLRZKCRQRZJGOI-SHVIJCLNSA-N
• XLogP: 3.13
• TPSA: 108.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.90
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 171918965) is N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1ncc(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)NC3C(C)NNC3Cl)cc2F)nc1C(C)O.

What is the InChIKey of N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is MLRZKCRQRZJGOI-SHVIJCLNSA-N. The full InChI is InChI=1S/C21H24ClF4N5O3/c1-8-17(10(3)32)28-15(7-27-8)12-6-16(34-11(4)21(24,25)26)13(5-14(12)23)20(33)29-18-9(2)30-31-19(18)22/h5-7,9-11,18-19,30-32H,1-4H3,(H,29,33)/t9?,10?,11-,18?,19?/m0/s1.

What are the key properties of N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 505.90 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-5-methylpyrazolidin-4-yl)-5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 171918965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).