2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C29H27ClFN3O3 — CID 71695863

IUPAC2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5c(F)cccc5Cl)cn4c3)cc2)CC1
InChIInChI=1S/C29H27ClFN3O3/c30-24-2-1-3-25(31)23(24)15-32-29(37)26-17-34-16-22(12-13-27(34)33-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-28(35)36/h1-3,8-13,16-19H,4-7,14-15H2,(H,32,37)(H,35,36)
InChIKeyVIYKURBESDDNTO-UHFFFAOYSA-N
MW520.00 g/mol
LogP6.47
Rot. Bonds7

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

2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71695863) has the molecular formula C29H27ClFN3O3 and a molecular weight of 520.00 g/mol. Its IUPAC name is 2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71695863
Molecular FormulaC29H27ClFN3O3
Molecular Weight520.00 g/mol
Exact Mass519.17
IUPAC Name2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5c(F)cccc5Cl)cn4c3)cc2)CC1
InChIInChI=1S/C29H27ClFN3O3/c30-24-2-1-3-25(31)23(24)15-32-29(37)26-17-34-16-22(12-13-27(34)33-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-28(35)36/h1-3,8-13,16-19H,4-7,14-15H2,(H,32,37)(H,35,36)
InChIKeyVIYKURBESDDNTO-UHFFFAOYSA-N
XLogP6.47
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.00
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71695863) is 2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5c(F)cccc5Cl)cn4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is VIYKURBESDDNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c30-24-2-1-3-25(31)23(24)15-32-29(37)26-17-34-16-22(12-13-27(34)33-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-28(35)36/h1-3,8-13,16-19H,4-7,14-15H2,(H,32,37)(H,35,36).
What are the key properties of 2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 520.00 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71695863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).