2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C29H27ClFN3O3 — CID 71695736

IUPAC2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc(F)c(Cl)c5)cn4c3)cc2)CC1
InChIInChI=1S/C29H27ClFN3O3/c30-24-13-19(3-11-25(24)31)15-32-29(37)26-17-34-16-23(10-12-27(34)33-26)22-8-6-21(7-9-22)20-4-1-18(2-5-20)14-28(35)36/h3,6-13,16-18,20H,1-2,4-5,14-15H2,(H,32,37)(H,35,36)
InChIKeyTWFZYQPDZJLCNQ-UHFFFAOYSA-N
MW520.00 g/mol
LogP6.47
Rot. Bonds7

About 2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71695736) has the molecular formula C29H27ClFN3O3 and a molecular weight of 520.00 g/mol. Its IUPAC name is 2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71695736
Molecular FormulaC29H27ClFN3O3
Molecular Weight520.00 g/mol
Exact Mass519.17
IUPAC Name2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc(F)c(Cl)c5)cn4c3)cc2)CC1
InChIInChI=1S/C29H27ClFN3O3/c30-24-13-19(3-11-25(24)31)15-32-29(37)26-17-34-16-23(10-12-27(34)33-26)22-8-6-21(7-9-22)20-4-1-18(2-5-20)14-28(35)36/h3,6-13,16-18,20H,1-2,4-5,14-15H2,(H,32,37)(H,35,36)
InChIKeyTWFZYQPDZJLCNQ-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-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71695736) is 2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc(F)c(Cl)c5)cn4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is TWFZYQPDZJLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c30-24-13-19(3-11-25(24)31)15-32-29(37)26-17-34-16-23(10-12-27(34)33-26)22-8-6-21(7-9-22)20-4-1-18(2-5-20)14-28(35)36/h3,6-13,16-18,20H,1-2,4-5,14-15H2,(H,32,37)(H,35,36).
What are the key properties of 2-[4-[4-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[(3-chloro-4-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-[(3-chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71695736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).