4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C27H29FN4O4 — CID 44518766

IUPAC4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(CNC(=O)c2cn3c(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)cccc3n2)ccc1F
InChIInChI=1S/C27H29FN4O4/c1-17-13-18(5-6-19(17)28)14-29-23(33)20-15-32-21(3-2-4-22(32)31-20)24(34)30-16-26-7-10-27(11-8-26,12-9-26)25(35)36/h2-6,13,15H,7-12,14,16H2,1H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyAGELOMZMEWMXKK-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.87
Rot. Bonds7

About 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 44518766) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID44518766
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cc(CNC(=O)c2cn3c(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)cccc3n2)ccc1F
InChIInChI=1S/C27H29FN4O4/c1-17-13-18(5-6-19(17)28)14-29-23(33)20-15-32-21(3-2-4-22(32)31-20)24(34)30-16-26-7-10-27(11-8-26,12-9-26)25(35)36/h2-6,13,15H,7-12,14,16H2,1H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyAGELOMZMEWMXKK-UHFFFAOYSA-N
XLogP3.87
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 44518766) is 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1cc(CNC(=O)c2cn3c(C(=O)NCC45CCC(C(=O)O)(CC4)CC5)cccc3n2)ccc1F.
What is the InChIKey of 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is AGELOMZMEWMXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-17-13-18(5-6-19(17)28)14-29-23(33)20-15-32-21(3-2-4-22(32)31-20)24(34)30-16-26-7-10-27(11-8-26,12-9-26)25(35)36/h2-6,13,15H,7-12,14,16H2,1H3,(H,29,33)(H,30,34)(H,35,36).
What are the key properties of 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 492.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 44518766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).