3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide

C35H32F2N6O4 — CID 177282583

About 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide

3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide (PubChem CID 177282583) has the molecular formula C35H32F2N6O4 and a molecular weight of 638.68 g/mol. Its IUPAC name is 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide
• PubChem CID: 177282583
• Molecular Formula: C35H32F2N6O4
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.25
• IUPAC Name: 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide
• SMILES: COc1ccc(-c2cnc(N3CCC(NCc4ccc(CCC(=O)NO)c(F)c4)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O
• InChI: InChI=1S/C35H32F2N6O4/c1-47-32-8-6-23(16-31(32)44)28-20-41-35(27(18-39)34(28)24-4-5-25(17-38)30(37)15-24)43-12-10-26(11-13-43)40-19-21-2-3-22(29(36)14-21)7-9-33(45)42-46/h2-6,8,14-16,20,26,40,44,46H,7,9-13,19H2,1H3,(H,42,45)
• InChIKey: KJDDLVZUCZDGQS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 154.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide?

The IUPAC name of 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide (CID 177282583) is 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide.

What is the SMILES notation for 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide?

The canonical SMILES for 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide is COc1ccc(-c2cnc(N3CCC(NCc4ccc(CCC(=O)NO)c(F)c4)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O.

What is the InChIKey of 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide?

The InChIKey is KJDDLVZUCZDGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N6O4/c1-47-32-8-6-23(16-31(32)44)28-20-41-35(27(18-39)34(28)24-4-5-25(17-38)30(37)15-24)43-12-10-26(11-13-43)40-19-21-2-3-22(29(36)14-21)7-9-33(45)42-46/h2-6,8,14-16,20,26,40,44,46H,7,9-13,19H2,1H3,(H,42,45).

What are the key properties of 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide?

3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide has a molecular weight of 638.68 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]-2-fluorophenyl]-N-hydroxypropanamide is sourced from PubChem (CID 177282583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).