3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid

C28H25F3N4O3 — CID 118235556

About 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid

3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 118235556) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid
• PubChem CID: 118235556
• Molecular Formula: C28H25F3N4O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid
• SMILES: Cc1nc2cc(F)c(-c3cnc(C4CCC5C(C4)C5C(=O)O)nc3)cn2c1Cc1ccccc1OC(F)F
• InChI: InChI=1S/C28H25F3N4O3/c1-14-22(9-15-4-2-3-5-23(15)38-28(30)31)35-13-20(21(29)10-24(35)34-14)17-11-32-26(33-12-17)16-6-7-18-19(8-16)25(18)27(36)37/h2-5,10-13,16,18-19,25,28H,6-9H2,1H3,(H,36,37)
• InChIKey: KDYVWZFUCTUFQZ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid?

The IUPAC name of 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid (CID 118235556) is 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid.

What is the SMILES notation for 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid?

The canonical SMILES for 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid is Cc1nc2cc(F)c(-c3cnc(C4CCC5C(C4)C5C(=O)O)nc3)cn2c1Cc1ccccc1OC(F)F.

What is the InChIKey of 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid?

The InChIKey is KDYVWZFUCTUFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-14-22(9-15-4-2-3-5-23(15)38-28(30)31)35-13-20(21(29)10-24(35)34-14)17-11-32-26(33-12-17)16-6-7-18-19(8-16)25(18)27(36)37/h2-5,10-13,16,18-19,25,28H,6-9H2,1H3,(H,36,37).

What are the key properties of 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid?

3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 522.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]bicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 118235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).