N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H31F2N13O4 — CID 169120657

About N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 169120657) has the molecular formula C36H31F2N13O4 and a molecular weight of 747.73 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 169120657
• Molecular Formula: C36H31F2N13O4
• Molecular Weight: 747.73 g/mol
• Exact Mass: 747.26
• IUPAC Name: N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(-c3cc(CN4CCn5cc(-n6cc(NC(=O)c7cnn8cccnc78)c(C(F)F)n6)cc5C4)ncn3)c21
• InChI: InChI=1S/C36H31F2N13O4/c1-46-31-23(4-2-5-27(31)51(36(46)55)28-6-7-29(52)44-35(28)54)25-12-20(40-19-41-25)15-47-10-11-48-17-22(13-21(48)16-47)50-18-26(30(45-50)32(37)38)43-34(53)24-14-42-49-9-3-8-39-33(24)49/h2-5,8-9,12-14,17-19,28,32H,6-7,10-11,15-16H2,1H3,(H,43,53)(H,44,52,54)
• InChIKey: DAQONUYBFRHTAF-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 184.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.73
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 169120657) is N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(-c3cc(CN4CCn5cc(-n6cc(NC(=O)c7cnn8cccnc78)c(C(F)F)n6)cc5C4)ncn3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DAQONUYBFRHTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N13O4/c1-46-31-23(4-2-5-27(31)51(36(46)55)28-6-7-29(52)44-35(28)54)25-12-20(40-19-41-25)15-47-10-11-48-17-22(13-21(48)16-47)50-18-26(30(45-50)32(37)38)43-34(53)24-14-42-49-9-3-8-39-33(24)49/h2-5,8-9,12-14,17-19,28,32H,6-7,10-11,15-16H2,1H3,(H,43,53)(H,44,52,54).

What are the key properties of N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 747.73 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[2-[[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrimidin-4-yl]methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 169120657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).