5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide

C24H23ClF3N5O3 — CID 77194981

About 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide

5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide (PubChem CID 77194981) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide.

Molecular Properties

• Compound Name: 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide
• PubChem CID: 77194981
• Molecular Formula: C24H23ClF3N5O3
• Molecular Weight: 521.93 g/mol
• Exact Mass: 521.14
• IUPAC Name: 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide
• SMILES: COc1cc(C=CC(=O)NNC(=O)C(CCCCl)c2cc(F)c(F)c(F)c2)cnc1-n1cnc(C)c1
• InChI: InChI=1S/C24H23ClF3N5O3/c1-14-12-33(13-30-14)23-20(36-2)8-15(11-29-23)5-6-21(34)31-32-24(35)17(4-3-7-25)16-9-18(26)22(28)19(27)10-16/h5-6,8-13,17H,3-4,7H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: VOVJPLYVDWKGNZ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.93
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide?

The IUPAC name of 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide (CID 77194981) is 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide.

What is the SMILES notation for 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide?

The canonical SMILES for 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide is COc1cc(C=CC(=O)NNC(=O)C(CCCCl)c2cc(F)c(F)c(F)c2)cnc1-n1cnc(C)c1.

What is the InChIKey of 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide?

The InChIKey is VOVJPLYVDWKGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3/c1-14-12-33(13-30-14)23-20(36-2)8-15(11-29-23)5-6-21(34)31-32-24(35)17(4-3-7-25)16-9-18(26)22(28)19(27)10-16/h5-6,8-13,17H,3-4,7H2,1-2H3,(H,31,34)(H,32,35).

What are the key properties of 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide?

5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide has a molecular weight of 521.93 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide is sourced from PubChem (CID 77194981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).