(2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

C28H23ClFN7O3 — CID 170698727

About (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 170698727) has the molecular formula C28H23ClFN7O3 and a molecular weight of 559.99 g/mol. Its IUPAC name is (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 170698727
• Molecular Formula: C28H23ClFN7O3
• Molecular Weight: 559.99 g/mol
• Exact Mass: 559.15
• IUPAC Name: (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(Cn1nc(-c2ncc3c(F)cn([C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3n2)c2cc(Cl)cnc21)c1ccccn1
• InChI: InChI=1S/C28H23ClFN7O3/c29-16-9-17-23(35-37(26(17)33-10-16)13-21(38)20-3-1-2-8-31-20)25-32-11-18-19(30)12-36(27(18)34-25)24-15-6-4-14(5-7-15)22(24)28(39)40/h1-3,8-12,14-15,22,24H,4-7,13H2,(H,39,40)/t14?,15?,22-,24-/m0/s1
• InChIKey: OCLHBVABXKDVRQ-DRZBRFDESA-N
• XLogP: 4.98
• TPSA: 128.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.99
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 170698727) is (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(Cn1nc(-c2ncc3c(F)cn([C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3n2)c2cc(Cl)cnc21)c1ccccn1.

What is the InChIKey of (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is OCLHBVABXKDVRQ-DRZBRFDESA-N. The full InChI is InChI=1S/C28H23ClFN7O3/c29-16-9-17-23(35-37(26(17)33-10-16)13-21(38)20-3-1-2-8-31-20)25-32-11-18-19(30)12-36(27(18)34-25)24-15-6-4-14(5-7-15)22(24)28(39)40/h1-3,8-12,14-15,22,24H,4-7,13H2,(H,39,40)/t14?,15?,22-,24-/m0/s1.

What are the key properties of (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 559.99 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[2-[5-chloro-1-(2-oxo-2-pyridin-2-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 170698727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).