2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

C38H45FN8O3 — CID 177222169

About 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (PubChem CID 177222169) has the molecular formula C38H45FN8O3 and a molecular weight of 680.83 g/mol. Its IUPAC name is 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• PubChem CID: 177222169
• Molecular Formula: C38H45FN8O3
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.36
• IUPAC Name: 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)c(F)c2)cnn1C1CCNCC1
• InChI: InChI=1S/C38H45FN8O3/c1-25-31(23-42-47(25)30-13-17-40-18-14-30)35(48)43-29-10-9-28(32(39)21-29)22-41-36(49)33-11-12-34-38(15-4-16-38)45(19-20-46(33)34)24-26-5-7-27(8-6-26)37(50)44(2)3/h5-12,21,23,30,40H,4,13-20,22,24H2,1-3H3,(H,41,49)(H,43,48)
• InChIKey: BRMLHLADQQNEKM-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 116.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The IUPAC name of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (CID 177222169) is 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

What is the SMILES notation for 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The canonical SMILES for 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is Cc1c(C(=O)Nc2ccc(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)c(F)c2)cnn1C1CCNCC1.

What is the InChIKey of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The InChIKey is BRMLHLADQQNEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O3/c1-25-31(23-42-47(25)30-13-17-40-18-14-30)35(48)43-29-10-9-28(32(39)21-29)22-41-36(49)33-11-12-34-38(15-4-16-38)45(19-20-46(33)34)24-26-5-7-27(8-6-26)37(50)44(2)3/h5-12,21,23,30,40H,4,13-20,22,24H2,1-3H3,(H,41,49)(H,43,48).

What are the key properties of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide has a molecular weight of 680.83 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).