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

C31H29F4N5O3S — CID 45486526

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

N-[(1R)-1-[3-(4-cyanophenyl)-8-cyclopropylimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 45486526) has the molecular formula C31H29F4N5O3S and a molecular weight of 627.66 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-8-cyclopropylimidazo[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-cyclopropylimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 45486526
• Molecular Formula: C31H29F4N5O3S
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.19
• IUPAC Name: N-[(1R)-1-[3-(4-cyanophenyl)-8-cyclopropylimidazo[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(C3CC3)nccn2c1-c1ccc(C#N)cc1
• InChI: InChI=1S/C31H29F4N5O3S/c1-3-44(42,43)15-14-39(26(41)17-21-6-11-24(25(32)16-21)31(33,34)35)19(2)27-29(23-7-4-20(18-36)5-8-23)40-13-12-37-28(22-9-10-22)30(40)38-27/h4-8,11-13,16,19,22H,3,9-10,14-15,17H2,1-2H3/t19-/m1/s1
• InChIKey: KSKUKXCGNXRNQT-LJQANCHMSA-N
• XLogP: 5.87
• TPSA: 108.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-8-cyclopropylimidazo[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-cyclopropylimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 45486526) is N-[(1R)-1-[3-(4-cyanophenyl)-8-cyclopropylimidazo[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-cyclopropylimidazo[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-cyclopropylimidazo[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(C3CC3)nccn2c1-c1ccc(C#N)cc1.

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

The InChIKey is KSKUKXCGNXRNQT-LJQANCHMSA-N. The full InChI is InChI=1S/C31H29F4N5O3S/c1-3-44(42,43)15-14-39(26(41)17-21-6-11-24(25(32)16-21)31(33,34)35)19(2)27-29(23-7-4-20(18-36)5-8-23)40-13-12-37-28(22-9-10-22)30(40)38-27/h4-8,11-13,16,19,22H,3,9-10,14-15,17H2,1-2H3/t19-/m1/s1.

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

N-[(1R)-1-[3-(4-cyanophenyl)-8-cyclopropylimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 627.66 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(4-cyanophenyl)-8-cyclopropylimidazo[1,2-a]pyrazin-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 45486526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).