methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C25H26ClFN4O5 — CID 156827623

About methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 156827623) has the molecular formula C25H26ClFN4O5 and a molecular weight of 516.96 g/mol. Its IUPAC name is methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 156827623
• Molecular Formula: C25H26ClFN4O5
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.16
• IUPAC Name: methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: COC(=O)N1CCO[C@@H](Cc2c(-c3ccc(C(=O)N4CC[C@H](O)C4)cc3F)nc3cc(Cl)ccn23)C1
• InChI: InChI=1S/C25H26ClFN4O5/c1-35-25(34)30-8-9-36-18(14-30)12-21-23(28-22-11-16(26)4-7-31(21)22)19-3-2-15(10-20(19)27)24(33)29-6-5-17(32)13-29/h2-4,7,10-11,17-18,32H,5-6,8-9,12-14H2,1H3/t17-,18-/m0/s1
• InChIKey: FYLPLILOZNKGRA-ROUUACIJSA-N
• XLogP: 3.01
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 156827623) is methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COC(=O)N1CCO[C@@H](Cc2c(-c3ccc(C(=O)N4CC[C@H](O)C4)cc3F)nc3cc(Cl)ccn23)C1.

What is the InChIKey of methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The InChIKey is FYLPLILOZNKGRA-ROUUACIJSA-N. The full InChI is InChI=1S/C25H26ClFN4O5/c1-35-25(34)30-8-9-36-18(14-30)12-21-23(28-22-11-16(26)4-7-31(21)22)19-3-2-15(10-20(19)27)24(33)29-6-5-17(32)13-29/h2-4,7,10-11,17-18,32H,5-6,8-9,12-14H2,1H3/t17-,18-/m0/s1.

What are the key properties of methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 516.96 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[7-chloro-2-[2-fluoro-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 156827623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).