3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C25H27F2N5O2 — CID 134272511

About 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272511) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134272511
• Molecular Formula: C25H27F2N5O2
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.21
• IUPAC Name: 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC1Cc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)nc2N1C
• InChI: InChI=1S/C25H27F2N5O2/c1-11-7-16-22(29-20-13-5-3-12(4-6-13)19(20)25(33)34)30-23(31-24(16)32(11)2)17-10-28-21-15(17)8-14(26)9-18(21)27/h8-13,19-20,28H,3-7H2,1-2H3,(H,33,34)(H,29,30,31)
• InChIKey: LDLPQCRERXGQJM-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272511) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC1Cc2c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)nc2N1C.

What is the InChIKey of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is LDLPQCRERXGQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-11-7-16-22(29-20-13-5-3-12(4-6-13)19(20)25(33)34)30-23(31-24(16)32(11)2)17-10-28-21-15(17)8-14(26)9-18(21)27/h8-13,19-20,28H,3-7H2,1-2H3,(H,33,34)(H,29,30,31).

What are the key properties of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).