methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate

C23H21ClF5N3O4 — CID 74222608

About methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate

methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate (PubChem CID 74222608) has the molecular formula C23H21ClF5N3O4 and a molecular weight of 533.88 g/mol. Its IUPAC name is methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate.

Molecular Properties

• Compound Name: methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate
• PubChem CID: 74222608
• Molecular Formula: C23H21ClF5N3O4
• Molecular Weight: 533.88 g/mol
• Exact Mass: 533.11
• IUPAC Name: methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate
• SMILES: COC(=O)C(CCCC(F)(F)F)NC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(Cl)cn12
• InChI: InChI=1S/C23H21ClF5N3O4/c1-12-19(21(33)31-17(22(34)35-2)7-4-8-23(27,28)29)32-10-13(24)9-18(20(32)30-12)36-11-14-15(25)5-3-6-16(14)26/h3,5-6,9-10,17H,4,7-8,11H2,1-2H3,(H,31,33)
• InChIKey: NIOTYTRVQYXFNA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.88
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate?

The IUPAC name of methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate (CID 74222608) is methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate.

What is the SMILES notation for methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate?

The canonical SMILES for methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate is COC(=O)C(CCCC(F)(F)F)NC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(Cl)cn12.

What is the InChIKey of methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate?

The InChIKey is NIOTYTRVQYXFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5N3O4/c1-12-19(21(33)31-17(22(34)35-2)7-4-8-23(27,28)29)32-10-13(24)9-18(20(32)30-12)36-11-14-15(25)5-3-6-16(14)26/h3,5-6,9-10,17H,4,7-8,11H2,1-2H3,(H,31,33).

What are the key properties of methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate?

methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate has a molecular weight of 533.88 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-6,6,6-trifluorohexanoate is sourced from PubChem (CID 74222608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).