N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C30H31F4N3O4S — CID 58796867

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-c2c([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ccccn23)cc1
InChIInChI=1S/C30H31F4N3O4S/c1-4-41-23-12-10-22(11-13-23)29-28(35-26-8-6-7-15-37(26)29)20(3)36(16-17-42(39,40)5-2)27(38)19-21-9-14-25(31)24(18-21)30(32,33)34/h6-15,18,20H,4-5,16-17,19H2,1-3H3/t20-/m1/s1
InChIKeyORSWHECWDYKCAR-HXUWFJFHSA-N
MW605.65 g/mol
LogP6.12
Rot. Bonds11

About N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 58796867) has the molecular formula C30H31F4N3O4S and a molecular weight of 605.65 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID58796867
Molecular FormulaC30H31F4N3O4S
Molecular Weight605.65 g/mol
Exact Mass605.20
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-c2c([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ccccn23)cc1
InChIInChI=1S/C30H31F4N3O4S/c1-4-41-23-12-10-22(11-13-23)29-28(35-26-8-6-7-15-37(26)29)20(3)36(16-17-42(39,40)5-2)27(38)19-21-9-14-25(31)24(18-21)30(32,33)34/h6-15,18,20H,4-5,16-17,19H2,1-3H3/t20-/m1/s1
InChIKeyORSWHECWDYKCAR-HXUWFJFHSA-N
XLogP6.12
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 58796867) is N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-c2c([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ccccn23)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ORSWHECWDYKCAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H31F4N3O4S/c1-4-41-23-12-10-22(11-13-23)29-28(35-26-8-6-7-15-37(26)29)20(3)36(16-17-42(39,40)5-2)27(38)19-21-9-14-25(31)24(18-21)30(32,33)34/h6-15,18,20H,4-5,16-17,19H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 605.65 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 58796867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).