4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C29H24F4N8O — CID 118307234

About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 118307234) has the molecular formula C29H24F4N8O and a molecular weight of 576.56 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 118307234
• Molecular Formula: C29H24F4N8O
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.20
• IUPAC Name: 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
• SMILES: Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cc(CC(F)(F)F)ccn5)n4)cc3)n2)cc(N2CCOCC2)c1
• InChI: InChI=1S/C29H24F4N8O/c30-21-14-20(15-24(16-21)40-9-11-42-12-10-40)25-6-8-35-28(38-25)37-22-1-3-23(4-2-22)41-18-36-27(39-41)26-13-19(5-7-34-26)17-29(31,32)33/h1-8,13-16,18H,9-12,17H2,(H,35,37,38)
• InChIKey: VYHIPHSPOSLQEP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 118307234) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cc(CC(F)(F)F)ccn5)n4)cc3)n2)cc(N2CCOCC2)c1.

What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is VYHIPHSPOSLQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N8O/c30-21-14-20(15-24(16-21)40-9-11-42-12-10-40)25-6-8-35-28(38-25)37-22-1-3-23(4-2-22)41-18-36-27(39-41)26-13-19(5-7-34-26)17-29(31,32)33/h1-8,13-16,18H,9-12,17H2,(H,35,37,38).

What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 576.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 118307234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).