2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid

C21H17FIN5O2 — CID 89406366

IUPAC2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(CI)nc23)ccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C21H17FIN5O2/c1-11(12-2-4-13(22)5-3-12)26-19-15(21(29)30)6-7-17(28-19)16-10-25-20-18(16)27-14(8-23)9-24-20/h2-7,9-11H,8H2,1H3,(H,24,25)(H,26,28)(H,29,30)/t11-/m0/s1
InChIKeyXKDLJKJXTJBIET-NSHDSACASA-N
MW517.30 g/mol
LogP4.97
Rot. Bonds6

About 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid

2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid (PubChem CID 89406366) has the molecular formula C21H17FIN5O2 and a molecular weight of 517.30 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid
PubChem CID89406366
Molecular FormulaC21H17FIN5O2
Molecular Weight517.30 g/mol
Exact Mass517.04
IUPAC Name2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(CI)nc23)ccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C21H17FIN5O2/c1-11(12-2-4-13(22)5-3-12)26-19-15(21(29)30)6-7-17(28-19)16-10-25-20-18(16)27-14(8-23)9-24-20/h2-7,9-11H,8H2,1H3,(H,24,25)(H,26,28)(H,29,30)/t11-/m0/s1
InChIKeyXKDLJKJXTJBIET-NSHDSACASA-N
XLogP4.97
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.30
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-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 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid (CID 89406366) is 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid is C[C@H](Nc1nc(-c2c[nH]c3ncc(CI)nc23)ccc1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid?
The InChIKey is XKDLJKJXTJBIET-NSHDSACASA-N. The full InChI is InChI=1S/C21H17FIN5O2/c1-11(12-2-4-13(22)5-3-12)26-19-15(21(29)30)6-7-17(28-19)16-10-25-20-18(16)27-14(8-23)9-24-20/h2-7,9-11H,8H2,1H3,(H,24,25)(H,26,28)(H,29,30)/t11-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid?
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid has a molecular weight of 517.30 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[2-(iodomethyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 89406366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).