N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide

C27H25FN4O3S — CID 169217429

About N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide

N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide (PubChem CID 169217429) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide
• PubChem CID: 169217429
• Molecular Formula: C27H25FN4O3S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.16
• IUPAC Name: N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide
• SMILES: C#CC(=O)N1CCC(c2ccnc(-c3cc(C)cc(C(=O)NNS(=O)c4ccccc4F)c3)c2)CC1
• InChI: InChI=1S/C27H25FN4O3S/c1-3-26(33)32-12-9-19(10-13-32)20-8-11-29-24(17-20)21-14-18(2)15-22(16-21)27(34)30-31-36(35)25-7-5-4-6-23(25)28/h1,4-8,11,14-17,19,31H,9-10,12-13H2,2H3,(H,30,34)
• InChIKey: LWEWYKTZUJITOE-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide?

The IUPAC name of N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide (CID 169217429) is N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide.

What is the SMILES notation for N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide?

The canonical SMILES for N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide is C#CC(=O)N1CCC(c2ccnc(-c3cc(C)cc(C(=O)NNS(=O)c4ccccc4F)c3)c2)CC1.

What is the InChIKey of N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide?

The InChIKey is LWEWYKTZUJITOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-3-26(33)32-12-9-19(10-13-32)20-8-11-29-24(17-20)21-14-18(2)15-22(16-21)27(34)30-31-36(35)25-7-5-4-6-23(25)28/h1,4-8,11,14-17,19,31H,9-10,12-13H2,2H3,(H,30,34).

What are the key properties of N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide?

N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide has a molecular weight of 504.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-fluorophenyl)sulfinyl-3-methyl-5-[4-(1-prop-2-ynoylpiperidin-4-yl)-2-pyridinyl]benzohydrazide is sourced from PubChem (CID 169217429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).