(2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H26FN7O2 — CID 175895881

IUPAC(2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCNCc1ccc2c(N[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nn12
InChIInChI=1S/C24H26FN7O2/c1-26-10-15-6-7-18-23(29-20-13-4-2-12(3-5-13)19(20)24(33)34)30-22(31-32(15)18)17-11-28-21-16(17)8-14(25)9-27-21/h6-9,11-13,19-20,26H,2-5,10H2,1H3,(H,27,28)(H,33,34)(H,29,30,31)/t12?,13?,19-,20-/m1/s1
InChIKeyKBRJUBRHYFFOIC-ZACCDXADSA-N
MW463.52 g/mol
LogP3.43
Rot. Bonds6

About (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 175895881) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID175895881
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name(2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCNCc1ccc2c(N[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nn12
InChIInChI=1S/C24H26FN7O2/c1-26-10-15-6-7-18-23(29-20-13-4-2-12(3-5-13)19(20)24(33)34)30-22(31-32(15)18)17-11-28-21-16(17)8-14(25)9-27-21/h6-9,11-13,19-20,26H,2-5,10H2,1H3,(H,27,28)(H,33,34)(H,29,30,31)/t12?,13?,19-,20-/m1/s1
InChIKeyKBRJUBRHYFFOIC-ZACCDXADSA-N
XLogP3.43
TPSA120.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175757639
(2R,3R)-3-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175945793
(2S,3S)-3-[[7-(dimethylamino)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 169029086
3-[[7-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175855718
3-[[7-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228640
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228669
(2S)-3-[[7-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941701
(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941696
3-[[6-(4-cyanophenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228668
(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158691001
3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976346
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 118728822

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 175895881) is (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CNCc1ccc2c(N[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nn12.
What is the InChIKey of (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is KBRJUBRHYFFOIC-ZACCDXADSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-26-10-15-6-7-18-23(29-20-13-4-2-12(3-5-13)19(20)24(33)34)30-22(31-32(15)18)17-11-28-21-16(17)8-14(25)9-27-21/h6-9,11-13,19-20,26H,2-5,10H2,1H3,(H,27,28)(H,33,34)(H,29,30,31)/t12?,13?,19-,20-/m1/s1.
What are the key properties of (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 463.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 175895881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).