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

C33H29FN8O4 — CID 177282493

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

(E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide (PubChem CID 177282493) has the molecular formula C33H29FN8O4 and a molecular weight of 620.65 g/mol. Its IUPAC name is (E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 177282493
• Molecular Formula: C33H29FN8O4
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.23
• IUPAC Name: (E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide
• SMILES: COc1cc(-c2cnc(N3CCC(NCc4cnc(/C=C/C(=O)NO)nc4)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)ccc1O
• InChI: InChI=1S/C33H29FN8O4/c1-46-29-13-21(4-5-28(29)43)26-19-40-33(25(15-36)32(26)22-2-3-23(14-35)27(34)12-22)42-10-8-24(9-11-42)37-16-20-17-38-30(39-18-20)6-7-31(44)41-45/h2-7,12-13,17-19,24,37,43,45H,8-11,16H2,1H3,(H,41,44)/b7-6+
• InChIKey: JIDRFGPRVMTCQJ-VOTSOKGWSA-N
• XLogP: 4.08
• TPSA: 180.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide (CID 177282493) is (E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide.

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

The canonical SMILES for (E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide is COc1cc(-c2cnc(N3CCC(NCc4cnc(/C=C/C(=O)NO)nc4)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)ccc1O.

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

The InChIKey is JIDRFGPRVMTCQJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C33H29FN8O4/c1-46-29-13-21(4-5-28(29)43)26-19-40-33(25(15-36)32(26)22-2-3-23(14-35)27(34)12-22)42-10-8-24(9-11-42)37-16-20-17-38-30(39-18-20)6-7-31(44)41-45/h2-7,12-13,17-19,24,37,43,45H,8-11,16H2,1H3,(H,41,44)/b7-6+.

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

(E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide has a molecular weight of 620.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrimidin-2-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 177282493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).