3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid

C24H29FN4O3 — CID 122586443

IUPAC3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(F)c(N(CC)C2CCOCC2)c(Nc2ccc(C#N)cn2)c1
InChIInChI=1S/C24H29FN4O3/c1-3-17(13-23(30)31)18-11-20(25)24(29(4-2)19-7-9-32-10-8-19)21(12-18)28-22-6-5-16(14-26)15-27-22/h5-6,11-12,15,17,19H,3-4,7-10,13H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyWBPSUAPFKGIHRF-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.81
Rot. Bonds9

About 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid

3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid (PubChem CID 122586443) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
PubChem CID122586443
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(F)c(N(CC)C2CCOCC2)c(Nc2ccc(C#N)cn2)c1
InChIInChI=1S/C24H29FN4O3/c1-3-17(13-23(30)31)18-11-20(25)24(29(4-2)19-7-9-32-10-8-19)21(12-18)28-22-6-5-16(14-26)15-27-22/h5-6,11-12,15,17,19H,3-4,7-10,13H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyWBPSUAPFKGIHRF-UHFFFAOYSA-N
XLogP4.81
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?
The IUPAC name of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid (CID 122586443) is 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?
The canonical SMILES for 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid is CCC(CC(=O)O)c1cc(F)c(N(CC)C2CCOCC2)c(Nc2ccc(C#N)cn2)c1.
What is the InChIKey of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?
The InChIKey is WBPSUAPFKGIHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-3-17(13-23(30)31)18-11-20(25)24(29(4-2)19-7-9-32-10-8-19)21(12-18)28-22-6-5-16(14-26)15-27-22/h5-6,11-12,15,17,19H,3-4,7-10,13H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?
3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid has a molecular weight of 440.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid is sourced from PubChem (CID 122586443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).