N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide

C24H20F3N5O3 — CID 170214339

About N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide

N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 170214339) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 170214339
• Molecular Formula: C24H20F3N5O3
• Molecular Weight: 483.45 g/mol
• Exact Mass: 483.15
• IUPAC Name: N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CNC(=O)n1ccc2c(OC3=CC=C(NC(=O)Cc4ccc(C(F)(F)F)cc4)CC=C3)ncnc21
• InChI: InChI=1S/C24H20F3N5O3/c1-28-23(34)32-12-11-19-21(32)29-14-30-22(19)35-18-4-2-3-17(9-10-18)31-20(33)13-15-5-7-16(8-6-15)24(25,26)27/h2,4-12,14H,3,13H2,1H3,(H,28,34)(H,31,33)
• InChIKey: OFXSICMBWUKZPX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.45
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 170214339) is N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide is CNC(=O)n1ccc2c(OC3=CC=C(NC(=O)Cc4ccc(C(F)(F)F)cc4)CC=C3)ncnc21.

What is the InChIKey of N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is OFXSICMBWUKZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-28-23(34)32-12-11-19-21(32)29-14-30-22(19)35-18-4-2-3-17(9-10-18)31-20(33)13-15-5-7-16(8-6-15)24(25,26)27/h2,4-12,14H,3,13H2,1H3,(H,28,34)(H,31,33).

What are the key properties of N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide?

N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 170214339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).