(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

C24H26FN7O2 — CID 169029086

IUPAC(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
SMILESCN(C)c1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nn12
InChIInChI=1S/C24H26FN7O2/c1-31(2)18-8-7-17-23(28-20-13-5-3-12(4-6-13)19(20)24(33)34)29-22(30-32(17)18)16-11-27-21-15(16)9-14(25)10-26-21/h7-13,19-20H,3-6H2,1-2H3,(H,26,27)(H,33,34)(H,28,29,30)/t12?,13?,19-,20-/m0/s1
InChIKeyNUNMJHNZERWUNC-JFFVOTQRSA-N
MW463.52 g/mol
LogP3.78
Rot. Bonds5

About (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

(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 (PubChem CID 169029086) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169029086
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name(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
SMILESCN(C)c1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nn12
InChIInChI=1S/C24H26FN7O2/c1-31(2)18-8-7-17-23(28-20-13-5-3-12(4-6-13)19(20)24(33)34)29-22(30-32(17)18)16-11-27-21-15(16)9-14(25)10-26-21/h7-13,19-20H,3-6H2,1-2H3,(H,26,27)(H,33,34)(H,28,29,30)/t12?,13?,19-,20-/m0/s1
InChIKeyNUNMJHNZERWUNC-JFFVOTQRSA-N
XLogP3.78
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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-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-[[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
(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-[[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
(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,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
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
(1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid
CID 174101183
3-[[6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228683

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nn12.
What is the InChIKey of (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?
The InChIKey is NUNMJHNZERWUNC-JFFVOTQRSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-31(2)18-8-7-17-23(28-20-13-5-3-12(4-6-13)19(20)24(33)34)29-22(30-32(17)18)16-11-27-21-15(16)9-14(25)10-26-21/h7-13,19-20H,3-6H2,1-2H3,(H,26,27)(H,33,34)(H,28,29,30)/t12?,13?,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169029086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).