4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide

C30H27N7O2 — CID 170106551

About 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide

4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide (PubChem CID 170106551) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 170106551
• Molecular Formula: C30H27N7O2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide
• SMILES: C=N/C(=C\C(=C/C)c1cc(NC(=O)c2ccnc(C(C)(C)C#N)c2)ccc1C#N)c1ccnc(C(=O)NC)c1
• InChI: InChI=1S/C30H27N7O2/c1-6-19(13-25(33-4)20-9-11-35-26(14-20)29(39)34-5)24-16-23(8-7-22(24)17-31)37-28(38)21-10-12-36-27(15-21)30(2,3)18-32/h6-16H,4H2,1-3,5H3,(H,34,39)(H,37,38)/b19-6+,25-13-
• InChIKey: SFSVTCPTBRLPGB-CZWJNEDHSA-N
• XLogP: 4.91
• TPSA: 143.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide (CID 170106551) is 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide is C=N/C(=C\C(=C/C)c1cc(NC(=O)c2ccnc(C(C)(C)C#N)c2)ccc1C#N)c1ccnc(C(=O)NC)c1.

What is the InChIKey of 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide?

The InChIKey is SFSVTCPTBRLPGB-CZWJNEDHSA-N. The full InChI is InChI=1S/C30H27N7O2/c1-6-19(13-25(33-4)20-9-11-35-26(14-20)29(39)34-5)24-16-23(8-7-22(24)17-31)37-28(38)21-10-12-36-27(15-21)30(2,3)18-32/h6-16H,4H2,1-3,5H3,(H,34,39)(H,37,38)/b19-6+,25-13-.

What are the key properties of 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide?

4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1Z,3E)-3-[2-cyano-5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]phenyl]-1-(methylideneamino)penta-1,3-dienyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170106551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).