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

C39H47FN8O3 — CID 177222193

About 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazole-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-(1-methylpiperidin-4-yl)pyrazole-4-carbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (PubChem CID 177222193) has the molecular formula C39H47FN8O3 and a molecular weight of 694.86 g/mol. Its IUPAC name is 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazole-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-(1-methylpiperidin-4-yl)pyrazole-4-carbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• PubChem CID: 177222193
• Molecular Formula: C39H47FN8O3
• Molecular Weight: 694.86 g/mol
• Exact Mass: 694.38
• IUPAC Name: 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazole-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)cnn1C1CCN(C)CC1
• InChI: InChI=1S/C39H47FN8O3/c1-26-32(24-42-48(26)31-14-18-45(4)19-15-31)36(49)43-30-11-10-29(33(40)22-30)23-41-37(50)34-12-13-35-39(16-5-17-39)46(20-21-47(34)35)25-27-6-8-28(9-7-27)38(51)44(2)3/h6-13,22,24,31H,5,14-21,23,25H2,1-4H3,(H,41,50)(H,43,49)
• InChIKey: RSFCQCOTJRDYSN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 107.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.86
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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-(1-methylpiperidin-4-yl)pyrazole-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-(1-methylpiperidin-4-yl)pyrazole-4-carbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (CID 177222193) is 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazole-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-(1-methylpiperidin-4-yl)pyrazole-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-(1-methylpiperidin-4-yl)pyrazole-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)cnn1C1CCN(C)CC1.

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

The InChIKey is RSFCQCOTJRDYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN8O3/c1-26-32(24-42-48(26)31-14-18-45(4)19-15-31)36(49)43-30-11-10-29(33(40)22-30)23-41-37(50)34-12-13-35-39(16-5-17-39)46(20-21-47(34)35)25-27-6-8-28(9-7-27)38(51)44(2)3/h6-13,22,24,31H,5,14-21,23,25H2,1-4H3,(H,41,50)(H,43,49).

What are the key properties of 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[2-fluoro-4-[[5-methyl-1-(1-methylpiperidin-4-yl)pyrazole-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-(1-methylpiperidin-4-yl)pyrazole-4-carbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide has a molecular weight of 694.86 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 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-(1-methylpiperidin-4-yl)pyrazole-4-carbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).