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

C20H15ClFN5O2 — CID 11690103

IUPAC6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)nc23)ccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H15ClFN5O2/c1-10(11-2-4-12(22)5-3-11)25-18-13(20(28)29)6-7-15(26-18)14-8-23-19-17(14)27-16(21)9-24-19/h2-10H,1H3,(H,23,24)(H,25,26)(H,28,29)/t10-/m0/s1
InChIKeyRBQOLHUEIPTXSV-JTQLQIEISA-N
MW411.82 g/mol
LogP4.68
Rot. Bonds5

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

6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid (PubChem CID 11690103) has the molecular formula C20H15ClFN5O2 and a molecular weight of 411.82 g/mol. Its IUPAC name is 6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid
PubChem CID11690103
Molecular FormulaC20H15ClFN5O2
Molecular Weight411.82 g/mol
Exact Mass411.09
IUPAC Name6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)nc23)ccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H15ClFN5O2/c1-10(11-2-4-12(22)5-3-11)25-18-13(20(28)29)6-7-15(26-18)14-8-23-19-17(14)27-16(21)9-24-19/h2-10H,1H3,(H,23,24)(H,25,26)(H,28,29)/t10-/m0/s1
InChIKeyRBQOLHUEIPTXSV-JTQLQIEISA-N
XLogP4.68
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid (CID 11690103) is 6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid is C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)nc23)ccc1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid?
The InChIKey is RBQOLHUEIPTXSV-JTQLQIEISA-N. The full InChI is InChI=1S/C20H15ClFN5O2/c1-10(11-2-4-12(22)5-3-11)25-18-13(20(28)29)6-7-15(26-18)14-8-23-19-17(14)27-16(21)9-24-19/h2-10H,1H3,(H,23,24)(H,25,26)(H,28,29)/t10-/m0/s1.
What are the key properties of 6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid?
6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid has a molecular weight of 411.82 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 11690103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).