4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid

C28H28FN5O3 — CID 135320686

IUPAC4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid
SMILESCc1cc(Nc2cc(C)c(F)cn2)nc(-n2cnc(-c3ccc(C(=O)O)c(C4CCC(O)CC4)c3)c2)c1
InChIInChI=1S/C28H28FN5O3/c1-16-9-26(32-25-11-17(2)23(29)13-30-25)33-27(10-16)34-14-24(31-15-34)19-5-8-21(28(36)37)22(12-19)18-3-6-20(35)7-4-18/h5,8-15,18,20,35H,3-4,6-7H2,1-2H3,(H,36,37)(H,30,32,33)
InChIKeyLEEACCADKJQAEL-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.55
Rot. Bonds6

About 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid

4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid (PubChem CID 135320686) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid.

Molecular Properties

Compound Name4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid
PubChem CID135320686
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid
SMILESCc1cc(Nc2cc(C)c(F)cn2)nc(-n2cnc(-c3ccc(C(=O)O)c(C4CCC(O)CC4)c3)c2)c1
InChIInChI=1S/C28H28FN5O3/c1-16-9-26(32-25-11-17(2)23(29)13-30-25)33-27(10-16)34-14-24(31-15-34)19-5-8-21(28(36)37)22(12-19)18-3-6-20(35)7-4-18/h5,8-15,18,20,35H,3-4,6-7H2,1-2H3,(H,36,37)(H,30,32,33)
InChIKeyLEEACCADKJQAEL-UHFFFAOYSA-N
XLogP5.55
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid?
The IUPAC name of 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid (CID 135320686) is 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid.
What is the SMILES notation for 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid?
The canonical SMILES for 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid is Cc1cc(Nc2cc(C)c(F)cn2)nc(-n2cnc(-c3ccc(C(=O)O)c(C4CCC(O)CC4)c3)c2)c1.
What is the InChIKey of 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid?
The InChIKey is LEEACCADKJQAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-16-9-26(32-25-11-17(2)23(29)13-30-25)33-27(10-16)34-14-24(31-15-34)19-5-8-21(28(36)37)22(12-19)18-3-6-20(35)7-4-18/h5,8-15,18,20,35H,3-4,6-7H2,1-2H3,(H,36,37)(H,30,32,33).
What are the key properties of 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid?
4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid has a molecular weight of 501.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-2-(4-hydroxycyclohexyl)benzoic acid is sourced from PubChem (CID 135320686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).