N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

C25H24FN7O2S — CID 44512256

About N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44512256) has the molecular formula C25H24FN7O2S and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• PubChem CID: 44512256
• Molecular Formula: C25H24FN7O2S
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.17
• IUPAC Name: N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• SMILES: CCn1cc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)C4CCC5C4)n3)cn(C)c2=O)cn1
• InChI: InChI=1S/C25H24FN7O2S/c1-3-33-11-15(10-27-33)28-23-25(35)32(2)12-19(30-23)18-7-6-17(26)22(29-18)31-24(34)20-9-16-13-4-5-14(8-13)21(16)36-20/h6-7,9-14H,3-5,8H2,1-2H3,(H,28,30)(H,29,31,34)
• InChIKey: BTNPRLBHXGGDOD-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The IUPAC name of N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44512256) is N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

What is the SMILES notation for N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The canonical SMILES for N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is CCn1cc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)C4CCC5C4)n3)cn(C)c2=O)cn1.

What is the InChIKey of N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The InChIKey is BTNPRLBHXGGDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2S/c1-3-33-11-15(10-27-33)28-23-25(35)32(2)12-19(30-23)18-7-6-17(26)22(29-18)31-24(34)20-9-16-13-4-5-14(8-13)21(16)36-20/h6-7,9-14H,3-5,8H2,1-2H3,(H,28,30)(H,29,31,34).

What are the key properties of N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-[(1-ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 44512256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).