2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid

C18H16FN5O2 — CID 46865572

IUPAC2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
SMILESC[C@H](Nc1cc(C(=O)O)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN5O2/c1-11(12-2-4-14(19)5-3-12)22-15-8-13(18(25)26)9-16(23-15)24-17-10-20-6-7-21-17/h2-11H,1H3,(H,25,26)(H2,21,22,23,24)/t11-/m0/s1
InChIKeyBKDJJUNQTIRGHI-NSHDSACASA-N
MW353.36 g/mol
LogP3.63
Rot. Bonds6

About 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid

2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid (PubChem CID 46865572) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
PubChem CID46865572
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
SMILESC[C@H](Nc1cc(C(=O)O)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN5O2/c1-11(12-2-4-14(19)5-3-12)22-15-8-13(18(25)26)9-16(23-15)24-17-10-20-6-7-21-17/h2-11H,1H3,(H,25,26)(H2,21,22,23,24)/t11-/m0/s1
InChIKeyBKDJJUNQTIRGHI-NSHDSACASA-N
XLogP3.63
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid (CID 46865572) is 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid is C[C@H](Nc1cc(C(=O)O)cc(Nc2cnccn2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?
The InChIKey is BKDJJUNQTIRGHI-NSHDSACASA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-11(12-2-4-14(19)5-3-12)22-15-8-13(18(25)26)9-16(23-15)24-17-10-20-6-7-21-17/h2-11H,1H3,(H,25,26)(H2,21,22,23,24)/t11-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid has a molecular weight of 353.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 46865572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).