N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C27H25ClF8N6O7 — CID 173254639

About N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173254639) has the molecular formula C27H25ClF8N6O7 and a molecular weight of 732.97 g/mol. Its IUPAC name is N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 173254639
• Molecular Formula: C27H25ClF8N6O7
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.13
• IUPAC Name: N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)NCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23ClF2N6O3.2C2HF3O2/c1-15(33)28-10-16-6-2-3-7-17(16)11-29-20(34)13-32-19(24)12-30-21(22(32)35)31-14-23(25,26)18-8-4-5-9-27-18;2*3-2(4,5)1(6)7/h2-9,12H,10-11,13-14H2,1H3,(H,28,33)(H,29,34)(H,30,31);2*(H,6,7)
• InChIKey: KTKZMOZVXVDOOT-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 192.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 173254639) is N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)NCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KTKZMOZVXVDOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O3.2C2HF3O2/c1-15(33)28-10-16-6-2-3-7-17(16)11-29-20(34)13-32-19(24)12-30-21(22(32)35)31-14-23(25,26)18-8-4-5-9-27-18;2*3-2(4,5)1(6)7/h2-9,12H,10-11,13-14H2,1H3,(H,28,33)(H,29,34)(H,30,31);2*(H,6,7).

What are the key properties of N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 732.97 g/mol, XLogP of 3.71, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(acetamidomethyl)phenyl]methyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173254639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).