3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

C25H27FN4O2S — CID 45267711

IUPAC3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C25H27FN4O2S/c1-15(17-9-8-16(11-18(17)26)13-29-25(2,3)4)32-20-12-21(33-23(20)24(27)31)19-14-28-22-7-5-6-10-30(19)22/h5-12,14-15,29H,13H2,1-4H3,(H2,27,31)/t15-/m1/s1
InChIKeyKDLFHICIJUKVAM-OAHLLOKOSA-N
MW466.58 g/mol
LogP5.33
Rot. Bonds7

About 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 45267711) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID45267711
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C25H27FN4O2S/c1-15(17-9-8-16(11-18(17)26)13-29-25(2,3)4)32-20-12-21(33-23(20)24(27)31)19-14-28-22-7-5-6-10-30(19)22/h5-12,14-15,29H,13H2,1-4H3,(H2,27,31)/t15-/m1/s1
InChIKeyKDLFHICIJUKVAM-OAHLLOKOSA-N
XLogP5.33
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 45267711) is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is KDLFHICIJUKVAM-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-15(17-9-8-16(11-18(17)26)13-29-25(2,3)4)32-20-12-21(33-23(20)24(27)31)19-14-28-22-7-5-6-10-30(19)22/h5-12,14-15,29H,13H2,1-4H3,(H2,27,31)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-fluorophenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 45267711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).