4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C18H19F5N8 — CID 135374537

About 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 135374537) has the molecular formula C18H19F5N8 and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 135374537
• Molecular Formula: C18H19F5N8
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.17
• IUPAC Name: 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1nn(C(C)(C)c2ncn(C(F)F)n2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
• InChI: InChI=1S/C18H19F5N8/c1-9-12(7-31(28-9)17(2,3)14-25-8-30(29-14)15(19)20)26-16-24-6-11(18(21,22)23)13(27-16)10-4-5-10/h6-8,10,15H,4-5H2,1-3H3,(H,24,26,27)
• InChIKey: BCBUUQRFVJXKGW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.40
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 135374537) is 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C(C)(C)c2ncn(C(F)F)n2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.

What is the InChIKey of 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is BCBUUQRFVJXKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5N8/c1-9-12(7-31(28-9)17(2,3)14-25-8-30(29-14)15(19)20)26-16-24-6-11(18(21,22)23)13(27-16)10-4-5-10/h6-8,10,15H,4-5H2,1-3H3,(H,24,26,27).

What are the key properties of 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 442.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[1-[2-[1-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 135374537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).