(2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C48H40F2N12O4 — CID 170115850

About (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 170115850) has the molecular formula C48H40F2N12O4 and a molecular weight of 886.92 g/mol. Its IUPAC name is (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 170115850
• Molecular Formula: C48H40F2N12O4
• Molecular Weight: 886.92 g/mol
• Exact Mass: 886.33
• IUPAC Name: (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: C#Cc1cc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3cn(-c4cc5c(N[C@H]6C7CCC(CC7)[C@@H]6C(=O)O)nc(-c6c[nH]c7ncc(F)cc67)nn5c4C#C)c4ncc(F)cc34)nn2c1
• InChI: InChI=1S/C48H40F2N12O4/c1-3-22-13-35-44(54-39-25-9-5-23(6-10-25)37(39)47(63)64)57-43(58-61(35)20-22)32-21-60(46-30(32)15-28(50)18-53-46)34-16-36-45(55-40-26-11-7-24(8-12-26)38(40)48(65)66)56-42(59-62(36)33(34)4-2)31-19-52-41-29(31)14-27(49)17-51-41/h1-2,13-21,23-26,37-40H,5-12H2,(H,51,52)(H,63,64)(H,65,66)(H,54,57,58)(H,55,56,59)/t23?,24?,25?,26?,37-,38-,39-,40-/m0/s1
• InChIKey: BLQMACYHYBXIHO-GJNSJYTISA-N
• XLogP: 7.16
• TPSA: 205.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.92
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 170115850) is (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is C#Cc1cc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3cn(-c4cc5c(N[C@H]6C7CCC(CC7)[C@@H]6C(=O)O)nc(-c6c[nH]c7ncc(F)cc67)nn5c4C#C)c4ncc(F)cc34)nn2c1.

What is the InChIKey of (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is BLQMACYHYBXIHO-GJNSJYTISA-N. The full InChI is InChI=1S/C48H40F2N12O4/c1-3-22-13-35-44(54-39-25-9-5-23(6-10-25)37(39)47(63)64)57-43(58-61(35)20-22)32-21-60(46-30(32)15-28(50)18-53-46)34-16-36-45(55-40-26-11-7-24(8-12-26)38(40)48(65)66)56-42(59-62(36)33(34)4-2)31-19-52-41-29(31)14-27(49)17-51-41/h1-2,13-21,23-26,37-40H,5-12H2,(H,51,52)(H,63,64)(H,65,66)(H,54,57,58)(H,55,56,59)/t23?,24?,25?,26?,37-,38-,39-,40-/m0/s1.

What are the key properties of (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 886.92 g/mol, XLogP of 7.16, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-[1-[4-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-7-ethynyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-6-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 170115850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).