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

C40H32ClFN6O2 — CID 170698766

About (2S,3S)-3-[2-(5-chloro-1-tritylpyrazolo[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-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 170698766) has the molecular formula C40H32ClFN6O2 and a molecular weight of 683.19 g/mol. Its IUPAC name is (2S,3S)-3-[2-(5-chloro-1-tritylpyrazolo[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-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 170698766
• Molecular Formula: C40H32ClFN6O2
• Molecular Weight: 683.19 g/mol
• Exact Mass: 682.23
• IUPAC Name: (2S,3S)-3-[2-(5-chloro-1-tritylpyrazolo[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(O)[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)cc34)nc21
• InChI: InChI=1S/C40H32ClFN6O2/c41-29-20-30-34(36-43-22-31-32(42)23-47(38(31)45-36)35-25-18-16-24(17-19-25)33(35)39(49)50)46-48(37(30)44-21-29)40(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,20-25,33,35H,16-19H2,(H,49,50)/t24?,25?,33-,35-/m0/s1
• InChIKey: XORBQCFINVRARN-RJFDCAMXSA-N
• XLogP: 8.54
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.19
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[2-(5-chloro-1-tritylpyrazolo[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-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 170698766) is (2S,3S)-3-[2-(5-chloro-1-tritylpyrazolo[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-tritylpyrazolo[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-tritylpyrazolo[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(O)[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(Cl)cc34)nc21.

What is the InChIKey of (2S,3S)-3-[2-(5-chloro-1-tritylpyrazolo[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 XORBQCFINVRARN-RJFDCAMXSA-N. The full InChI is InChI=1S/C40H32ClFN6O2/c41-29-20-30-34(36-43-22-31-32(42)23-47(38(31)45-36)35-25-18-16-24(17-19-25)33(35)39(49)50)46-48(37(30)44-21-29)40(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,20-25,33,35H,16-19H2,(H,49,50)/t24?,25?,33-,35-/m0/s1.

What are the key properties of (2S,3S)-3-[2-(5-chloro-1-tritylpyrazolo[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-tritylpyrazolo[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 683.19 g/mol, XLogP of 8.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[2-(5-chloro-1-tritylpyrazolo[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 170698766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).