N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide

C26H26F3N5O3 — CID 170214489

About N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide

N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 170214489) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 170214489
• Molecular Formula: C26H26F3N5O3
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: C=C(/C=C\C(=C/C)NC(=O)Cc1ccc(C(F)(F)F)cc1)Oc1ncnc2c1ccn2C(=O)NCCC
• InChI: InChI=1S/C26H26F3N5O3/c1-4-13-30-25(36)34-14-12-21-23(34)31-16-32-24(21)37-17(3)6-11-20(5-2)33-22(35)15-18-7-9-19(10-8-18)26(27,28)29/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,30,36)(H,33,35)/b11-6-,20-5+
• InChIKey: WXLRRAHXXWOMID-OHIOGSDRSA-N
• XLogP: 5.13
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 170214489) is N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide is C=C(/C=C\C(=C/C)NC(=O)Cc1ccc(C(F)(F)F)cc1)Oc1ncnc2c1ccn2C(=O)NCCC.

What is the InChIKey of N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is WXLRRAHXXWOMID-OHIOGSDRSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-4-13-30-25(36)34-14-12-21-23(34)31-16-32-24(21)37-17(3)6-11-20(5-2)33-22(35)15-18-7-9-19(10-8-18)26(27,28)29/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,30,36)(H,33,35)/b11-6-,20-5+.

What are the key properties of N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide?

N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-propyl-4-[(3Z,5E)-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]hepta-1,3,5-trien-2-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 170214489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).