N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide

C35H38F4N8O2 — CID 162484659

About N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide

N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide (PubChem CID 162484659) has the molecular formula C35H38F4N8O2 and a molecular weight of 678.74 g/mol. Its IUPAC name is N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide
• PubChem CID: 162484659
• Molecular Formula: C35H38F4N8O2
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.31
• IUPAC Name: N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide
• SMILES: CCC1(F)CN(c2nc(NC3CCC(N(C(=O)CCc4ccccc4)c4ccc(-c5cnc(OC)nc5)cn4)CC3)ncc2C(F)(F)F)C1
• InChI: InChI=1S/C35H38F4N8O2/c1-3-34(36)21-46(22-34)31-28(35(37,38)39)20-41-32(45-31)44-26-11-13-27(14-12-26)47(30(48)16-9-23-7-5-4-6-8-23)29-15-10-24(17-40-29)25-18-42-33(49-2)43-19-25/h4-8,10,15,17-20,26-27H,3,9,11-14,16,21-22H2,1-2H3,(H,41,44,45)
• InChIKey: OSRQEDLOGBTXQI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 109.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide?

The IUPAC name of N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide (CID 162484659) is N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide?

The canonical SMILES for N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide is CCC1(F)CN(c2nc(NC3CCC(N(C(=O)CCc4ccccc4)c4ccc(-c5cnc(OC)nc5)cn4)CC3)ncc2C(F)(F)F)C1.

What is the InChIKey of N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide?

The InChIKey is OSRQEDLOGBTXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4N8O2/c1-3-34(36)21-46(22-34)31-28(35(37,38)39)20-41-32(45-31)44-26-11-13-27(14-12-26)47(30(48)16-9-23-7-5-4-6-8-23)29-15-10-24(17-40-29)25-18-42-33(49-2)43-19-25/h4-8,10,15,17-20,26-27H,3,9,11-14,16,21-22H2,1-2H3,(H,41,44,45).

What are the key properties of N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide?

N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide has a molecular weight of 678.74 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(3-ethyl-3-fluoroazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide is sourced from PubChem (CID 162484659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).