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

C26H28F2N4O2S — CID 45271099

IUPAC3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1C(F)F
InChIInChI=1S/C26H28F2N4O2S/c1-15(17-9-8-16(11-18(17)24(27)28)13-31-26(2,3)4)34-20-12-21(35-23(20)25(29)33)19-14-30-22-7-5-6-10-32(19)22/h5-12,14-15,24,31H,13H2,1-4H3,(H2,29,33)/t15-/m1/s1
InChIKeyTXQWUULCESCGAP-OAHLLOKOSA-N
MW498.60 g/mol
LogP6.13
Rot. Bonds8

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

3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 45271099) has the molecular formula C26H28F2N4O2S and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID45271099
Molecular FormulaC26H28F2N4O2S
Molecular Weight498.60 g/mol
Exact Mass498.19
IUPAC Name3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1C(F)F
InChIInChI=1S/C26H28F2N4O2S/c1-15(17-9-8-16(11-18(17)24(27)28)13-31-26(2,3)4)34-20-12-21(35-23(20)25(29)33)19-14-30-22-7-5-6-10-32(19)22/h5-12,14-15,24,31H,13H2,1-4H3,(H2,29,33)/t15-/m1/s1
InChIKeyTXQWUULCESCGAP-OAHLLOKOSA-N
XLogP6.13
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.13
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-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 45271099) is 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]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-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]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)cc1C(F)F.
What is the InChIKey of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is TXQWUULCESCGAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28F2N4O2S/c1-15(17-9-8-16(11-18(17)24(27)28)13-31-26(2,3)4)34-20-12-21(35-23(20)25(29)33)19-14-30-22-7-5-6-10-32(19)22/h5-12,14-15,24,31H,13H2,1-4H3,(H2,29,33)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[(1R)-1-[4-[(tert-butylamino)methyl]-2-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 6.13, 8 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-(difluoromethyl)phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 45271099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).