7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide

C38H45F2N9O4 — CID 177222465

About 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide

7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide (PubChem CID 177222465) has the molecular formula C38H45F2N9O4 and a molecular weight of 729.83 g/mol. Its IUPAC name is 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide.

Molecular Properties

• Compound Name: 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide
• PubChem CID: 177222465
• Molecular Formula: C38H45F2N9O4
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.36
• IUPAC Name: 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide
• SMILES: COc1cc(NC(=O)c2cnn(C3CCNCC3)c2C)ccc1CNC(=O)c1ncc2n1CCN(Cc1c(F)cc(C(=O)N(C)C)cc1F)C21CCC1
• InChI: InChI=1S/C38H45F2N9O4/c1-23-28(20-44-49(23)27-8-12-41-13-9-27)35(50)45-26-7-6-24(32(18-26)53-4)19-43-36(51)34-42-21-33-38(10-5-11-38)47(14-15-48(33)34)22-29-30(39)16-25(17-31(29)40)37(52)46(2)3/h6-7,16-18,20-21,27,41H,5,8-15,19,22H2,1-4H3,(H,43,51)(H,45,50)
• InChIKey: OPJKXHQNMAUQRE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 138.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide?

The IUPAC name of 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide (CID 177222465) is 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide.

What is the SMILES notation for 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide?

The canonical SMILES for 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide is COc1cc(NC(=O)c2cnn(C3CCNCC3)c2C)ccc1CNC(=O)c1ncc2n1CCN(Cc1c(F)cc(C(=O)N(C)C)cc1F)C21CCC1.

What is the InChIKey of 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide?

The InChIKey is OPJKXHQNMAUQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F2N9O4/c1-23-28(20-44-49(23)27-8-12-41-13-9-27)35(50)45-26-7-6-24(32(18-26)53-4)19-43-36(51)34-42-21-33-38(10-5-11-38)47(14-15-48(33)34)22-29-30(39)16-25(17-31(29)40)37(52)46(2)3/h6-7,16-18,20-21,27,41H,5,8-15,19,22H2,1-4H3,(H,43,51)(H,45,50).

What are the key properties of 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide?

7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide has a molecular weight of 729.83 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]-N-[[2-methoxy-4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxamide is sourced from PubChem (CID 177222465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).