2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

C25H27F3N4O4 — CID 71063107

About 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid

2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71063107) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
• PubChem CID: 71063107
• Molecular Formula: C25H27F3N4O4
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
• SMILES: O=C(O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)NC4CCCCC4)cn3)ccc2C1=O
• InChI: InChI=1S/C25H27F3N4O4/c26-25(27,28)14-24(11-21(33)34)9-8-15-10-16(6-7-18(15)22(24)35)19-12-30-20(13-29-19)32-23(36)31-17-4-2-1-3-5-17/h6-7,10,12-13,17H,1-5,8-9,11,14H2,(H,33,34)(H2,30,31,32,36)
• InChIKey: GMQPWNCRFKWGEB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The IUPAC name of 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71063107) is 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The canonical SMILES for 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is O=C(O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)NC4CCCCC4)cn3)ccc2C1=O.

What is the InChIKey of 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

The InChIKey is GMQPWNCRFKWGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c26-25(27,28)14-24(11-21(33)34)9-8-15-10-16(6-7-18(15)22(24)35)19-12-30-20(13-29-19)32-23(36)31-17-4-2-1-3-5-17/h6-7,10,12-13,17H,1-5,8-9,11,14H2,(H,33,34)(H2,30,31,32,36).

What are the key properties of 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid?

2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 504.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(cyclohexylcarbamoylamino)pyrazin-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71063107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).