5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

C23H28F5N5 — CID 144865969

About 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 144865969) has the molecular formula C23H28F5N5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 144865969
• Molecular Formula: C23H28F5N5
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.23
• IUPAC Name: 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1ncc(-c2cc(C3CC4CCC(C3)C4N3CCCC3)n(CC(F)F)n2)cc1C(F)(F)F
• InChI: InChI=1S/C23H28F5N5/c24-20(25)12-33-19(10-18(31-33)16-9-17(23(26,27)28)22(29)30-11-16)15-7-13-3-4-14(8-15)21(13)32-5-1-2-6-32/h9-11,13-15,20-21H,1-8,12H2,(H2,29,30)
• InChIKey: DQRSEISXZMMDSW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 59.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 144865969) is 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2cc(C3CC4CCC(C3)C4N3CCCC3)n(CC(F)F)n2)cc1C(F)(F)F.

What is the InChIKey of 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is DQRSEISXZMMDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F5N5/c24-20(25)12-33-19(10-18(31-33)16-9-17(23(26,27)28)22(29)30-11-16)15-7-13-3-4-14(8-15)21(13)32-5-1-2-6-32/h9-11,13-15,20-21H,1-8,12H2,(H2,29,30).

What are the key properties of 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 469.50 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,2-difluoroethyl)-5-(8-pyrrolidin-1-yl-3-bicyclo[3.2.1]octanyl)pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 144865969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).