(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

C24H24FN7O3 — CID 175945793

IUPAC(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
SMILESCC(=O)Nc1ccc2c(N[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nn12
InChIInChI=1S/C24H24FN7O3/c1-11(33)28-18-7-6-17-23(29-20-13-4-2-12(3-5-13)19(20)24(34)35)30-22(31-32(17)18)16-10-27-21-15(16)8-14(25)9-26-21/h6-10,12-13,19-20H,2-5H2,1H3,(H,26,27)(H,28,33)(H,34,35)(H,29,30,31)/t12?,13?,19-,20-/m1/s1
InChIKeyNEXDLWVJCWZRCX-ZACCDXADSA-N
MW477.50 g/mol
LogP3.67
Rot. Bonds5

About (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

(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 (PubChem CID 175945793) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175945793
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name(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
SMILESCC(=O)Nc1ccc2c(N[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nn12
InChIInChI=1S/C24H24FN7O3/c1-11(33)28-18-7-6-17-23(29-20-13-4-2-12(3-5-13)19(20)24(34)35)30-22(31-32(17)18)16-10-27-21-15(16)8-14(25)9-26-21/h6-10,12-13,19-20H,2-5H2,1H3,(H,26,27)(H,28,33)(H,34,35)(H,29,30,31)/t12?,13?,19-,20-/m1/s1
InChIKeyNEXDLWVJCWZRCX-ZACCDXADSA-N
XLogP3.67
TPSA137.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)Nc1ccc2c(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-[[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?
The InChIKey is NEXDLWVJCWZRCX-ZACCDXADSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-11(33)28-18-7-6-17-23(29-20-13-4-2-12(3-5-13)19(20)24(34)35)30-22(31-32(17)18)16-10-27-21-15(16)8-14(25)9-26-21/h6-10,12-13,19-20H,2-5H2,1H3,(H,26,27)(H,28,33)(H,34,35)(H,29,30,31)/t12?,13?,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175945793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).