N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide

C42H50F2N8O3 — CID 177222729

About N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide

N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide (PubChem CID 177222729) has the molecular formula C42H50F2N8O3 and a molecular weight of 752.91 g/mol. Its IUPAC name is N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
• PubChem CID: 177222729
• Molecular Formula: C42H50F2N8O3
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.40
• IUPAC Name: N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CC(F)(F)C3)cc2)cnn1C1CCN(C2CCC2)CC1
• InChI: InChI=1S/C42H50F2N8O3/c1-28-35(24-46-52(28)34-17-19-49(20-18-34)33-5-4-6-33)38(53)47-32-13-9-29(10-14-32)23-45-39(54)36-15-16-37-41(26-42(43,44)27-41)50(21-22-51(36)37)25-30-7-11-31(12-8-30)40(55)48(2)3/h7-16,24,33-34H,4-6,17-23,25-27H2,1-3H3,(H,45,54)(H,47,53)
• InChIKey: BDIVVMMFCXJQRY-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 107.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide?

The IUPAC name of N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide (CID 177222729) is N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide.

What is the SMILES notation for N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide?

The canonical SMILES for N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide is Cc1c(C(=O)Nc2ccc(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CC(F)(F)C3)cc2)cnn1C1CCN(C2CCC2)CC1.

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

The InChIKey is BDIVVMMFCXJQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2N8O3/c1-28-35(24-46-52(28)34-17-19-49(20-18-34)33-5-4-6-33)38(53)47-32-13-9-29(10-14-32)23-45-39(54)36-15-16-37-41(26-42(43,44)27-41)50(21-22-51(36)37)25-30-7-11-31(12-8-30)40(55)48(2)3/h7-16,24,33-34H,4-6,17-23,25-27H2,1-3H3,(H,45,54)(H,47,53).

What are the key properties of N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide?

N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide has a molecular weight of 752.91 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).