3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C25H23F3N6O2 — CID 158049603

About 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158049603) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 158049603
• Molecular Formula: C25H23F3N6O2
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.18
• IUPAC Name: 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Cc1cc(-c2ccn(C(F)F)n2)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C25H23F3N6O2/c26-14-7-17-18(11-30-22(17)29-10-14)23-31-15(9-20(32-23)19-5-6-34(33-19)25(27)28)8-16-12-1-3-13(4-2-12)21(16)24(35)36/h5-7,9-13,16,21,25H,1-4,8H2,(H,29,30)(H,35,36)
• InChIKey: LKRVMRHXIWLKDV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158049603) is 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Cc1cc(-c2ccn(C(F)F)n2)nc(-c2c[nH]c3ncc(F)cc23)n1.

What is the InChIKey of 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is LKRVMRHXIWLKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-14-7-17-18(11-30-22(17)29-10-14)23-31-15(9-20(32-23)19-5-6-34(33-19)25(27)28)8-16-12-1-3-13(4-2-12)21(16)24(35)36/h5-7,9-13,16,21,25H,1-4,8H2,(H,29,30)(H,35,36).

What are the key properties of 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 496.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158049603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).