[(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate

C21H25F4N5O3S — CID 126488830

About [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate

[(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate (PubChem CID 126488830) has the molecular formula C21H25F4N5O3S and a molecular weight of 503.52 g/mol. Its IUPAC name is [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate.

Molecular Properties

• Compound Name: [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate
• PubChem CID: 126488830
• Molecular Formula: C21H25F4N5O3S
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.16
• IUPAC Name: [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate
• SMILES: C/N=C(\N)S[C@@](C)(COC)Cc1cc(NC(=O)c2cnc(OCC(C)(F)F)cn2)cc(F)c1F
• InChI: InChI=1S/C21H25F4N5O3S/c1-20(10-32-4,34-19(26)27-3)7-12-5-13(6-14(22)17(12)23)30-18(31)15-8-29-16(9-28-15)33-11-21(2,24)25/h5-6,8-9H,7,10-11H2,1-4H3,(H2,26,27)(H,30,31)/t20-/m1/s1
• InChIKey: QQRJESQUGNSRKO-HXUWFJFHSA-N
• XLogP: 3.67
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate?

The IUPAC name of [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate (CID 126488830) is [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate.

What is the SMILES notation for [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate?

The canonical SMILES for [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate is C/N=C(\N)S[C@@](C)(COC)Cc1cc(NC(=O)c2cnc(OCC(C)(F)F)cn2)cc(F)c1F.

What is the InChIKey of [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate?

The InChIKey is QQRJESQUGNSRKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25F4N5O3S/c1-20(10-32-4,34-19(26)27-3)7-12-5-13(6-14(22)17(12)23)30-18(31)15-8-29-16(9-28-15)33-11-21(2,24)25/h5-6,8-9H,7,10-11H2,1-4H3,(H2,26,27)(H,30,31)/t20-/m1/s1.

What are the key properties of [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate?

[(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate has a molecular weight of 503.52 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate is sourced from PubChem (CID 126488830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).