4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid

C29H26F2N4O6 — CID 154965278

About 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid

4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 154965278) has the molecular formula C29H26F2N4O6 and a molecular weight of 564.55 g/mol. Its IUPAC name is 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid
• PubChem CID: 154965278
• Molecular Formula: C29H26F2N4O6
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.18
• IUPAC Name: 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid
• SMILES: COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(NC(=O)c4ccc(C(=O)O)cc4)cc3F)nc3cc(C)ccn23)C1
• InChI: InChI=1S/C29H26F2N4O6/c1-16-7-8-35-23(14-20-15-34(9-10-41-20)29(39)40-2)26(33-24(35)11-16)25-21(30)12-19(13-22(25)31)32-27(36)17-3-5-18(6-4-17)28(37)38/h3-8,11-13,20H,9-10,14-15H2,1-2H3,(H,32,36)(H,37,38)/t20-/m0/s1
• InChIKey: DCYJGAPCRMDGOP-FQEVSTJZSA-N
• XLogP: 4.55
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid?

The IUPAC name of 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid (CID 154965278) is 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid is COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(NC(=O)c4ccc(C(=O)O)cc4)cc3F)nc3cc(C)ccn23)C1.

What is the InChIKey of 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid?

The InChIKey is DCYJGAPCRMDGOP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H26F2N4O6/c1-16-7-8-35-23(14-20-15-34(9-10-41-20)29(39)40-2)26(33-24(35)11-16)25-21(30)12-19(13-22(25)31)32-27(36)17-3-5-18(6-4-17)28(37)38/h3-8,11-13,20H,9-10,14-15H2,1-2H3,(H,32,36)(H,37,38)/t20-/m0/s1.

What are the key properties of 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid?

4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 564.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154965278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).