methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate

C26H23F2N3O4 — CID 90091198

IUPACmethyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1cccc([C@H](C)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)c1
InChIInChI=1S/C26H23F2N3O4/c1-15(17-7-4-8-18(13-17)26(33)34-3)30-25(32)23-16(2)29-24-22(11-6-12-31(23)24)35-14-19-20(27)9-5-10-21(19)28/h4-13,15H,14H2,1-3H3,(H,30,32)/t15-/m0/s1
InChIKeyRNWVCTMMBAAPJL-HNNXBMFYSA-N
MW479.48 g/mol
LogP4.78
Rot. Bonds7

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

methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 90091198) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate
PubChem CID90091198
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Namemethyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1cccc([C@H](C)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)c1
InChIInChI=1S/C26H23F2N3O4/c1-15(17-7-4-8-18(13-17)26(33)34-3)30-25(32)23-16(2)29-24-22(11-6-12-31(23)24)35-14-19-20(27)9-5-10-21(19)28/h4-13,15H,14H2,1-3H3,(H,30,32)/t15-/m0/s1
InChIKeyRNWVCTMMBAAPJL-HNNXBMFYSA-N
XLogP4.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate (CID 90091198) is methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1cccc([C@H](C)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)c1.
What is the InChIKey of methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is RNWVCTMMBAAPJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c1-15(17-7-4-8-18(13-17)26(33)34-3)30-25(32)23-16(2)29-24-22(11-6-12-31(23)24)35-14-19-20(27)9-5-10-21(19)28/h4-13,15H,14H2,1-3H3,(H,30,32)/t15-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 479.48 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 90091198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).