N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide

C34H36F4N8O3 — CID 166857166

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

N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide (PubChem CID 166857166) has the molecular formula C34H36F4N8O3 and a molecular weight of 680.71 g/mol. Its IUPAC name is N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-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-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide
• PubChem CID: 166857166
• Molecular Formula: C34H36F4N8O3
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.28
• IUPAC Name: N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide
• SMILES: COc1ncc(-c2ccc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C34H36F4N8O3/c1-49-32-41-16-24(17-42-32)23-8-13-28(39-15-23)46(29(48)14-7-22-5-3-2-4-6-22)26-11-9-25(10-12-26)43-31-40-18-27(34(36,37)38)30(44-31)45-19-33(35,20-45)21-47/h2-6,8,13,15-18,25-26,47H,7,9-12,14,19-21H2,1H3,(H,40,43,44)
• InChIKey: QNUGTIBWHOTOOC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 129.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-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-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide (CID 166857166) is N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-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-fluoro-3-(hydroxymethyl)azetidin-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-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide is COc1ncc(-c2ccc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1.

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

The InChIKey is QNUGTIBWHOTOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N8O3/c1-49-32-41-16-24(17-42-32)23-8-13-28(39-15-23)46(29(48)14-7-22-5-3-2-4-6-22)26-11-9-25(10-12-26)43-31-40-18-27(34(36,37)38)30(44-31)45-19-33(35,20-45)21-47/h2-6,8,13,15-18,25-26,47H,7,9-12,14,19-21H2,1H3,(H,40,43,44).

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

N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide has a molecular weight of 680.71 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide is sourced from PubChem (CID 166857166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).