3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide

C29H32FN3O5S — CID 146550623

IUPAC3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(-c2ccc(OC(C)C)c(F)c2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12
InChIInChI=1S/C29H32FN3O5S/c1-5-25-28(20-9-12-26(23(30)15-20)38-18(3)4)32-27-16-21(13-14-33(25)27)29(35)31-24(17-34)19-7-10-22(11-8-19)39(36,37)6-2/h7-16,18,24,34H,5-6,17H2,1-4H3,(H,31,35)/t24-/m0/s1
InChIKeyUDGZCBLGTATQIE-DEOSSOPVSA-N
MW553.66 g/mol
LogP4.75
Rot. Bonds10

About 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide

3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide (PubChem CID 146550623) has the molecular formula C29H32FN3O5S and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide
PubChem CID146550623
Molecular FormulaC29H32FN3O5S
Molecular Weight553.66 g/mol
Exact Mass553.20
IUPAC Name3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide
SMILESCCc1c(-c2ccc(OC(C)C)c(F)c2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12
InChIInChI=1S/C29H32FN3O5S/c1-5-25-28(20-9-12-26(23(30)15-20)38-18(3)4)32-27-16-21(13-14-33(25)27)29(35)31-24(17-34)19-7-10-22(11-8-19)39(36,37)6-2/h7-16,18,24,34H,5-6,17H2,1-4H3,(H,31,35)/t24-/m0/s1
InChIKeyUDGZCBLGTATQIE-DEOSSOPVSA-N
XLogP4.75
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide?
The IUPAC name of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide (CID 146550623) is 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide is CCc1c(-c2ccc(OC(C)C)c(F)c2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccn12.
What is the InChIKey of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide?
The InChIKey is UDGZCBLGTATQIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32FN3O5S/c1-5-25-28(20-9-12-26(23(30)15-20)38-18(3)4)32-27-16-21(13-14-33(25)27)29(35)31-24(17-34)19-7-10-22(11-8-19)39(36,37)6-2/h7-16,18,24,34H,5-6,17H2,1-4H3,(H,31,35)/t24-/m0/s1.
What are the key properties of 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide?
3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(3-fluoro-4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine-7-carboxamide is sourced from PubChem (CID 146550623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).