2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C25H26FN3O2 — CID 24938268

IUPAC2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCc1cc(Nc2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)ncc1F
InChIInChI=1S/C25H26FN3O2/c1-16-12-24(28-15-22(16)26)29-21-10-11-23(27-14-21)20-8-6-19(7-9-20)18-4-2-17(3-5-18)13-25(30)31/h6-12,14-15,17-18H,2-5,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyHFIURIHNXJPIPL-UHFFFAOYSA-N
MW419.50 g/mol
LogP6.08
Rot. Bonds6

About 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 24938268) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID24938268
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCc1cc(Nc2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)ncc1F
InChIInChI=1S/C25H26FN3O2/c1-16-12-24(28-15-22(16)26)29-21-10-11-23(27-14-21)20-8-6-19(7-9-20)18-4-2-17(3-5-18)13-25(30)31/h6-12,14-15,17-18H,2-5,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyHFIURIHNXJPIPL-UHFFFAOYSA-N
XLogP6.08
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 24938268) is 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is Cc1cc(Nc2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)ncc1F.
What is the InChIKey of 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is HFIURIHNXJPIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-16-12-24(28-15-22(16)26)29-21-10-11-23(27-14-21)20-8-6-19(7-9-20)18-4-2-17(3-5-18)13-25(30)31/h6-12,14-15,17-18H,2-5,13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 419.50 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 24938268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).