3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide

C27H31F3N8O2 — CID 162378435

About 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide

3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide (PubChem CID 162378435) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide
• PubChem CID: 162378435
• Molecular Formula: C27H31F3N8O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.25
• IUPAC Name: 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide
• SMILES: COc1ncnc(C2CC2)c1-c1nn(CCC(=O)NC(C)c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)[nH]1
• InChI: InChI=1S/C27H31F3N8O2/c1-15(2)37-13-20(27(28,29)30)34-25(37)19-9-5-17(6-10-19)16(3)33-21(39)11-12-38-35-24(36-38)22-23(18-7-8-18)31-14-32-26(22)40-4/h5-6,9-10,13-16,18H,7-8,11-12H2,1-4H3,(H,33,39)(H,35,36)
• InChIKey: UGXWRBXRKRVQCD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide?

The IUPAC name of 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide (CID 162378435) is 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide.

What is the SMILES notation for 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide?

The canonical SMILES for 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide is COc1ncnc(C2CC2)c1-c1nn(CCC(=O)NC(C)c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)[nH]1.

What is the InChIKey of 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide?

The InChIKey is UGXWRBXRKRVQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-15(2)37-13-20(27(28,29)30)34-25(37)19-9-5-17(6-10-19)16(3)33-21(39)11-12-38-35-24(36-38)22-23(18-7-8-18)31-14-32-26(22)40-4/h5-6,9-10,13-16,18H,7-8,11-12H2,1-4H3,(H,33,39)(H,35,36).

What are the key properties of 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide?

3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide has a molecular weight of 556.59 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1H-triazet-2-yl]-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 162378435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).