2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid

C₃₇H₃₃F₂N₁₁O₃ — CID 172702868

About 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid

2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid (PubChem CID 172702868) has the molecular formula C₃₇H₃₃F₂N₁₁O₃ and a molecular weight of 717.74 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
• PubChem CID: 172702868
• Molecular Formula: C₃₇H₃₃F₂N₁₁O₃
• Molecular Weight: 717.74 g/mol
• Exact Mass: 717.27
• IUPAC Name: 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
• SMILES: C[C@H](Nc1cc(C(=O)NCc2c(C(=O)O)cc(Nc3cnccn3)nc2N[C@@H](C)c2ccc(F)cc2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
• InChI: InChI=1S/C37H33F2N11O3/c1-21(23-3-7-26(38)8-4-23)45-30-15-25(16-31(47-30)48-33-19-40-11-13-42-33)36(51)44-18-29-28(37(52)53)17-32(49-34-20-41-12-14-43-34)50-35(29)46-22(2)24-5-9-27(39)10-6-24/h3-17,19-22H,18H2,1-2H3,(H,44,51)(H,52,53)(H2,42,45,47,48)(H2,43,46,49,50)/t21-,22-/m0/s1
• InChIKey: DETHQGANQKAWAW-VXKWHMMOSA-N
• XLogP: 6.80
• TPSA: 191.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	717.74
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?

The IUPAC name of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid (CID 172702868) is 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?

The canonical SMILES for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid is C[C@H](Nc1cc(C(=O)NCc2c(C(=O)O)cc(Nc3cnccn3)nc2N[C@@H](C)c2ccc(F)cc2)cc(Nc2cnccn2)n1)c1ccc(F)cc1.

What is the InChIKey of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?

The InChIKey is DETHQGANQKAWAW-VXKWHMMOSA-N. The full InChI is InChI=1S/C37H33F2N11O3/c1-21(23-3-7-26(38)8-4-23)45-30-15-25(16-31(47-30)48-33-19-40-11-13-42-33)36(51)44-18-29-28(37(52)53)17-32(49-34-20-41-12-14-43-34)50-35(29)46-22(2)24-5-9-27(39)10-6-24/h3-17,19-22H,18H2,1-2H3,(H,44,51)(H,52,53)(H2,42,45,47,48)(H2,43,46,49,50)/t21-,22-/m0/s1.

What are the key properties of 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid?

2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid has a molecular weight of 717.74 g/mol, XLogP of 6.80, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 172702868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172702868 — identifiers, structure, computed properties (public domain)

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