[(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate

C24H24ClF2N5O4 — CID 44610627

About [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate

[(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate (PubChem CID 44610627) has the molecular formula C24H24ClF2N5O4 and a molecular weight of 519.94 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate
• PubChem CID: 44610627
• Molecular Formula: C24H24ClF2N5O4
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.15
• IUPAC Name: [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate
• SMILES: Cc1cc(Nc2nc(Cl)cn([C@H](COC(=O)Nc3ccccc3)C3CC3)c2=O)c(C)nc1OC(F)F
• InChI: InChI=1S/C24H24ClF2N5O4/c1-13-10-17(14(2)28-21(13)36-23(26)27)30-20-22(33)32(11-19(25)31-20)18(15-8-9-15)12-35-24(34)29-16-6-4-3-5-7-16/h3-7,10-11,15,18,23H,8-9,12H2,1-2H3,(H,29,34)(H,30,31)/t18-/m1/s1
• InChIKey: IBPPNXGXHLSEAN-GOSISDBHSA-N
• XLogP: 5.45
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate?

The IUPAC name of [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate (CID 44610627) is [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate.

What is the SMILES notation for [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate?

The canonical SMILES for [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate is Cc1cc(Nc2nc(Cl)cn([C@H](COC(=O)Nc3ccccc3)C3CC3)c2=O)c(C)nc1OC(F)F.

What is the InChIKey of [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate?

The InChIKey is IBPPNXGXHLSEAN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24ClF2N5O4/c1-13-10-17(14(2)28-21(13)36-23(26)27)30-20-22(33)32(11-19(25)31-20)18(15-8-9-15)12-35-24(34)29-16-6-4-3-5-7-16/h3-7,10-11,15,18,23H,8-9,12H2,1-2H3,(H,29,34)(H,30,31)/t18-/m1/s1.

What are the key properties of [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate?

[(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate has a molecular weight of 519.94 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-chloro-3-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-2-oxopyrazin-1-yl]-2-cyclopropylethyl] N-phenylcarbamate is sourced from PubChem (CID 44610627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).