1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

C20H15F2N5OS — CID 3859548

About 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3859548) has the molecular formula C20H15F2N5OS and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• PubChem CID: 3859548
• Molecular Formula: C20H15F2N5OS
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.10
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• SMILES: Cc1c(C(N)=O)cc(-c2csc(-c3cnccn3)n2)n1Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C20H15F2N5OS/c1-11-13(19(23)28)7-18(27(11)9-12-2-3-14(21)15(22)6-12)17-10-29-20(26-17)16-8-24-4-5-25-16/h2-8,10H,9H2,1H3,(H2,23,28)
• InChIKey: MNQLOXKNEMZWIQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3859548) is 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(-c3cnccn3)n2)n1Cc1ccc(F)c(F)c1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The InChIKey is MNQLOXKNEMZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5OS/c1-11-13(19(23)28)7-18(27(11)9-12-2-3-14(21)15(22)6-12)17-10-29-20(26-17)16-8-24-4-5-25-16/h2-8,10H,9H2,1H3,(H2,23,28).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3859548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).