2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C30H27F4N3O4 — CID 71696645

IUPAC2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)cn4c3)cc2)CC1
InChIInChI=1S/C30H27F4N3O4/c31-25-11-10-24(41-30(32,33)34)14-23(25)15-35-29(40)26-17-37-16-22(9-12-27(37)36-26)21-7-5-20(6-8-21)19-3-1-18(2-4-19)13-28(38)39/h5-12,14,16-19H,1-4,13,15H2,(H,35,40)(H,38,39)
InChIKeyWSIABEZIVFRYCE-UHFFFAOYSA-N
MW569.56 g/mol
LogP6.72
Rot. Bonds8

About 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696645) has the molecular formula C30H27F4N3O4 and a molecular weight of 569.56 g/mol. Its IUPAC name is 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696645
Molecular FormulaC30H27F4N3O4
Molecular Weight569.56 g/mol
Exact Mass569.19
IUPAC Name2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)cn4c3)cc2)CC1
InChIInChI=1S/C30H27F4N3O4/c31-25-11-10-24(41-30(32,33)34)14-23(25)15-35-29(40)26-17-37-16-22(9-12-27(37)36-26)21-7-5-20(6-8-21)19-3-1-18(2-4-19)13-28(38)39/h5-12,14,16-19H,1-4,13,15H2,(H,35,40)(H,38,39)
InChIKeyWSIABEZIVFRYCE-UHFFFAOYSA-N
XLogP6.72
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71696645) is 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)cn4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is WSIABEZIVFRYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N3O4/c31-25-11-10-24(41-30(32,33)34)14-23(25)15-35-29(40)26-17-37-16-22(9-12-27(37)36-26)21-7-5-20(6-8-21)19-3-1-18(2-4-19)13-28(38)39/h5-12,14,16-19H,1-4,13,15H2,(H,35,40)(H,38,39).
What are the key properties of 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 569.56 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).