carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid

C24H21F2N5O7 — CID 118589771

About carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid

carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid (PubChem CID 118589771) has the molecular formula C24H21F2N5O7 and a molecular weight of 529.46 g/mol. Its IUPAC name is carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid
• PubChem CID: 118589771
• Molecular Formula: C24H21F2N5O7
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.14
• IUPAC Name: carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(Cc1c(F)cccc1F)c1nc(-c2ccc(C=O)nc2)cnc1N(C(=O)O)C(=O)O
• InChI: InChI=1S/C24H21F2N5O7/c1-24(2,3)38-23(37)30(11-15-16(25)5-4-6-17(15)26)20-19(31(21(33)34)22(35)36)28-10-18(29-20)13-7-8-14(12-32)27-9-13/h4-10,12H,11H2,1-3H3,(H,33,34)(H,35,36)
• InChIKey: GWXKFJMDVXITPX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 163.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid?

The IUPAC name of carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid (CID 118589771) is carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid.

What is the SMILES notation for carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid?

The canonical SMILES for carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid is CC(C)(C)OC(=O)N(Cc1c(F)cccc1F)c1nc(-c2ccc(C=O)nc2)cnc1N(C(=O)O)C(=O)O.

What is the InChIKey of carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid?

The InChIKey is GWXKFJMDVXITPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O7/c1-24(2,3)38-23(37)30(11-15-16(25)5-4-6-17(15)26)20-19(31(21(33)34)22(35)36)28-10-18(29-20)13-7-8-14(12-32)27-9-13/h4-10,12H,11H2,1-3H3,(H,33,34)(H,35,36).

What are the key properties of carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid?

carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid has a molecular weight of 529.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid is sourced from PubChem (CID 118589771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).