2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone

C27H28F3N5O3 — CID 137293580

About 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone

2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone (PubChem CID 137293580) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone.

Molecular Properties

• Compound Name: 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone
• PubChem CID: 137293580
• Molecular Formula: C27H28F3N5O3
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone
• SMILES: COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N5CC6CC5CN6)cc4F)cc3N2)cc1OC
• InChI: InChI=1S/C27H28F3N5O3/c1-37-23-6-4-14(8-24(23)38-2)20-10-22(26(29)30)35-25(32-20)11-21(33-35)18-5-3-15(7-19(18)28)27(36)34-13-16-9-17(34)12-31-16/h3-8,11,16-17,20,22,26,31-32H,9-10,12-13H2,1-2H3
• InChIKey: BQPXNZZKPRXDHT-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone?

The IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone (CID 137293580) is 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone.

What is the SMILES notation for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone?

The canonical SMILES for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone is COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(C(=O)N5CC6CC5CN6)cc4F)cc3N2)cc1OC.

What is the InChIKey of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone?

The InChIKey is BQPXNZZKPRXDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-37-23-6-4-14(8-24(23)38-2)20-10-22(26(29)30)35-25(32-20)11-21(33-35)18-5-3-15(7-19(18)28)27(36)34-13-16-9-17(34)12-31-16/h3-8,11,16-17,20,22,26,31-32H,9-10,12-13H2,1-2H3.

What are the key properties of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone?

2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone has a molecular weight of 527.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]methanone is sourced from PubChem (CID 137293580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).