methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

C21H22F3N3O3 — CID 70818184

IUPACmethyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc([C@H](C)O)cn23)cc1C
InChIInChI=1S/C21H22F3N3O3/c1-12-8-14(4-5-16(12)20(29)30-3)18-10-26-19-17(25-7-6-21(22,23)24)9-15(13(2)28)11-27(18)19/h4-5,8-11,13,25,28H,6-7H2,1-3H3/t13-/m0/s1
InChIKeyZZSLISKSLJVVRO-ZDUSSCGKSA-N
MW421.42 g/mol
LogP4.51
Rot. Bonds6

About methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 70818184) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
PubChem CID70818184
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Namemethyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc([C@H](C)O)cn23)cc1C
InChIInChI=1S/C21H22F3N3O3/c1-12-8-14(4-5-16(12)20(29)30-3)18-10-26-19-17(25-7-6-21(22,23)24)9-15(13(2)28)11-27(18)19/h4-5,8-11,13,25,28H,6-7H2,1-3H3/t13-/m0/s1
InChIKeyZZSLISKSLJVVRO-ZDUSSCGKSA-N
XLogP4.51
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 70818184) is methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc([C@H](C)O)cn23)cc1C.
What is the InChIKey of methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is ZZSLISKSLJVVRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-12-8-14(4-5-16(12)20(29)30-3)18-10-26-19-17(25-7-6-21(22,23)24)9-15(13(2)28)11-27(18)19/h4-5,8-11,13,25,28H,6-7H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 421.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(1S)-1-hydroxyethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 70818184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).