[(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate

C35H31F2N5O6 — CID 176719089

About [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate

[(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate (PubChem CID 176719089) has the molecular formula C35H31F2N5O6 and a molecular weight of 655.66 g/mol. Its IUPAC name is [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate.

Molecular Properties

• Compound Name: [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate
• PubChem CID: 176719089
• Molecular Formula: C35H31F2N5O6
• Molecular Weight: 655.66 g/mol
• Exact Mass: 655.22
• IUPAC Name: [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate
• SMILES: COc1cc(-c2cnc(N3CCC(NCc4ccc(/C=C(/OC=O)C(=O)NO)cc4)CC3)c(F)c2-c2ccc(C#N)c(F)c2)ccc1O
• InChI: InChI=1S/C35H31F2N5O6/c1-47-30-16-23(8-9-29(30)44)27-19-40-34(33(37)32(27)24-6-7-25(17-38)28(36)15-24)42-12-10-26(11-13-42)39-18-22-4-2-21(3-5-22)14-31(48-20-43)35(45)41-46/h2-9,14-16,19-20,26,39,44,46H,10-13,18H2,1H3,(H,41,45)/b31-14+
• InChIKey: WTDSBGXVUIQSFG-XAZZYMPDSA-N
• XLogP: 5.06
• TPSA: 157.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate?

The IUPAC name of [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate (CID 176719089) is [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate.

What is the SMILES notation for [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate?

The canonical SMILES for [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate is COc1cc(-c2cnc(N3CCC(NCc4ccc(/C=C(/OC=O)C(=O)NO)cc4)CC3)c(F)c2-c2ccc(C#N)c(F)c2)ccc1O.

What is the InChIKey of [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate?

The InChIKey is WTDSBGXVUIQSFG-XAZZYMPDSA-N. The full InChI is InChI=1S/C35H31F2N5O6/c1-47-30-16-23(8-9-29(30)44)27-19-40-34(33(37)32(27)24-6-7-25(17-38)28(36)15-24)42-12-10-26(11-13-42)39-18-22-4-2-21(3-5-22)14-31(48-20-43)35(45)41-46/h2-9,14-16,19-20,26,39,44,46H,10-13,18H2,1H3,(H,41,45)/b31-14+.

What are the key properties of [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate?

[(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate has a molecular weight of 655.66 g/mol, XLogP of 5.06, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[4-[[[1-[4-(4-cyano-3-fluorophenyl)-3-fluoro-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-3-(hydroxyamino)-3-oxoprop-1-en-2-yl] formate is sourced from PubChem (CID 176719089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).