(E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C34H29F2N7O3 — CID 177282487

About (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 177282487) has the molecular formula C34H29F2N7O3 and a molecular weight of 621.65 g/mol. Its IUPAC name is (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
• PubChem CID: 177282487
• Molecular Formula: C34H29F2N7O3
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.23
• IUPAC Name: (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
• SMILES: COc1cc(F)c(-c2cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cc4)CC3)c(F)c2-c2ccc(C#N)nc2)cc1C#N
• InChI: InChI=1S/C34H29F2N7O3/c1-46-30-15-29(35)27(14-24(30)16-37)28-20-41-34(33(36)32(28)23-7-8-26(17-38)40-19-23)43-12-10-25(11-13-43)39-18-22-4-2-21(3-5-22)6-9-31(44)42-45/h2-9,14-15,19-20,25,39,45H,10-13,18H2,1H3,(H,42,44)/b9-6+
• InChIKey: CAHUKUYWGUAPEI-RMKNXTFCSA-N
• XLogP: 5.12
• TPSA: 147.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 177282487) is (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The canonical SMILES for (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is COc1cc(F)c(-c2cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)cc4)CC3)c(F)c2-c2ccc(C#N)nc2)cc1C#N.

What is the InChIKey of (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The InChIKey is CAHUKUYWGUAPEI-RMKNXTFCSA-N. The full InChI is InChI=1S/C34H29F2N7O3/c1-46-30-15-29(35)27(14-24(30)16-37)28-20-41-34(33(36)32(28)23-7-8-26(17-38)40-19-23)43-12-10-25(11-13-43)39-18-22-4-2-21(3-5-22)6-9-31(44)42-45/h2-9,14-15,19-20,25,39,45H,10-13,18H2,1H3,(H,42,44)/b9-6+.

What are the key properties of (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

(E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 621.65 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[[1-[5-(5-cyano-2-fluoro-4-methoxyphenyl)-4-(6-cyano-3-pyridinyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 177282487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).