methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate

C22H22F3N3O3 — CID 156827692

IUPACmethyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2nc3cc(C(F)F)ccn3c2C[C@H]2CNCCO2)cc1F
InChIInChI=1S/C22H22F3N3O3/c1-12-7-16(22(29)30-2)17(23)10-15(12)20-18(9-14-11-26-4-6-31-14)28-5-3-13(21(24)25)8-19(28)27-20/h3,5,7-8,10,14,21,26H,4,6,9,11H2,1-2H3/t14-/m0/s1
InChIKeySIXRKMLHIGDUOP-AWEZNQCLSA-N
MW433.43 g/mol
LogP3.70
Rot. Bonds5

About methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate

methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate (PubChem CID 156827692) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate
PubChem CID156827692
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Namemethyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2nc3cc(C(F)F)ccn3c2C[C@H]2CNCCO2)cc1F
InChIInChI=1S/C22H22F3N3O3/c1-12-7-16(22(29)30-2)17(23)10-15(12)20-18(9-14-11-26-4-6-31-14)28-5-3-13(21(24)25)8-19(28)27-20/h3,5,7-8,10,14,21,26H,4,6,9,11H2,1-2H3/t14-/m0/s1
InChIKeySIXRKMLHIGDUOP-AWEZNQCLSA-N
XLogP3.70
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate?
The IUPAC name of methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate (CID 156827692) is methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate.
What is the SMILES notation for methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate?
The canonical SMILES for methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate is COC(=O)c1cc(C)c(-c2nc3cc(C(F)F)ccn3c2C[C@H]2CNCCO2)cc1F.
What is the InChIKey of methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate?
The InChIKey is SIXRKMLHIGDUOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-12-7-16(22(29)30-2)17(23)10-15(12)20-18(9-14-11-26-4-6-31-14)28-5-3-13(21(24)25)8-19(28)27-20/h3,5,7-8,10,14,21,26H,4,6,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate?
methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate has a molecular weight of 433.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate is sourced from PubChem (CID 156827692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).