3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide

C21H19F7N6O — CID 176845817

About 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide

3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide (PubChem CID 176845817) has the molecular formula C21H19F7N6O and a molecular weight of 504.41 g/mol. Its IUPAC name is 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide
• PubChem CID: 176845817
• Molecular Formula: C21H19F7N6O
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.15
• IUPAC Name: 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide
• SMILES: CC(CNc1cc(C(F)(F)F)nc2cc(C(F)(F)F)nn12)(c1ccc(F)cc1)C1CN(C(N)=O)C1
• InChI: InChI=1S/C21H19F7N6O/c1-19(11-2-4-13(22)5-3-11,12-8-33(9-12)18(29)35)10-30-16-6-14(20(23,24)25)31-17-7-15(21(26,27)28)32-34(16)17/h2-7,12,30H,8-10H2,1H3,(H2,29,35)
• InChIKey: ONOWGQOFNYFYPP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 88.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide?

The IUPAC name of 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide (CID 176845817) is 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide.

What is the SMILES notation for 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide?

The canonical SMILES for 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide is CC(CNc1cc(C(F)(F)F)nc2cc(C(F)(F)F)nn12)(c1ccc(F)cc1)C1CN(C(N)=O)C1.

What is the InChIKey of 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide?

The InChIKey is ONOWGQOFNYFYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7N6O/c1-19(11-2-4-13(22)5-3-11,12-8-33(9-12)18(29)35)10-30-16-6-14(20(23,24)25)31-17-7-15(21(26,27)28)32-34(16)17/h2-7,12,30H,8-10H2,1H3,(H2,29,35).

What are the key properties of 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide?

3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide has a molecular weight of 504.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-(4-fluorophenyl)propan-2-yl]azetidine-1-carboxamide is sourced from PubChem (CID 176845817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).