3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid

C26H34N4O2 — CID 135153270

IUPAC3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCCCC1
InChIInChI=1S/C26H34N4O2/c1-18(2)17-30(22-7-5-4-6-8-22)24-11-10-21(19(3)13-26(31)32)14-23(24)29-25-12-9-20(15-27)16-28-25/h9-12,14,16,18-19,22H,4-8,13,17H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyDPXMAWGSWUVWIN-UHFFFAOYSA-N
MW434.58 g/mol
LogP6.07
Rot. Bonds9

About 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid

3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid (PubChem CID 135153270) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
PubChem CID135153270
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCCCC1
InChIInChI=1S/C26H34N4O2/c1-18(2)17-30(22-7-5-4-6-8-22)24-11-10-21(19(3)13-26(31)32)14-23(24)29-25-12-9-20(15-27)16-28-25/h9-12,14,16,18-19,22H,4-8,13,17H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyDPXMAWGSWUVWIN-UHFFFAOYSA-N
XLogP6.07
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid (CID 135153270) is 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCCCC1.
What is the InChIKey of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid?
The InChIKey is DPXMAWGSWUVWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-18(2)17-30(22-7-5-4-6-8-22)24-11-10-21(19(3)13-26(31)32)14-23(24)29-25-12-9-20(15-27)16-28-25/h9-12,14,16,18-19,22H,4-8,13,17H2,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid?
3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid has a molecular weight of 434.58 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135153270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).