N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C29H27F4N5O4S — CID 45486523

About N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 45486523) has the molecular formula C29H27F4N5O4S and a molecular weight of 617.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 45486523
• Molecular Formula: C29H27F4N5O4S
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.17
• IUPAC Name: N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2c(OC)nccn2c1-c1ccc(C#N)cc1
• InChI: InChI=1S/C29H27F4N5O4S/c1-4-43(40,41)14-13-37(24(39)16-20-7-10-22(23(30)15-20)29(31,32)33)18(2)25-26(21-8-5-19(17-34)6-9-21)38-12-11-35-28(42-3)27(38)36-25/h5-12,15,18H,4,13-14,16H2,1-3H3/t18-/m1/s1
• InChIKey: QAVDKIXQNPYUJP-GOSISDBHSA-N
• XLogP: 5.00
• TPSA: 117.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 45486523) is N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2c(OC)nccn2c1-c1ccc(C#N)cc1.

What is the InChIKey of N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is QAVDKIXQNPYUJP-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27F4N5O4S/c1-4-43(40,41)14-13-37(24(39)16-20-7-10-22(23(30)15-20)29(31,32)33)18(2)25-26(21-8-5-19(17-34)6-9-21)38-12-11-35-28(42-3)27(38)36-25/h5-12,15,18H,4,13-14,16H2,1-3H3/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?

N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 617.63 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-cyanophenyl)-8-methoxyimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 45486523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).