N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H53F2N11O5 — CID 156523616

About N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156523616) has the molecular formula C44H53F2N11O5 and a molecular weight of 853.98 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 156523616
• Molecular Formula: C44H53F2N11O5
• Molecular Weight: 853.98 g/mol
• Exact Mass: 853.42
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCC(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN(C)C6CCC(Nc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)nc4C(F)F)c3n2)CC1
• InChI: InChI=1S/C44H53F2N11O5/c1-53-19-16-26(17-20-53)32-18-21-55-40(49-32)31(22-47-55)41(59)50-34-24-56(52-38(34)39(45)46)29-10-6-25(7-11-29)23-54(2)28-12-8-27(9-13-28)48-33-5-3-4-30-37(33)44(62)57(43(30)61)35-14-15-36(58)51-42(35)60/h3-5,18,21-22,24-29,35,39,48H,6-17,19-20,23H2,1-2H3,(H,50,59)(H,51,58,60)
• InChIKey: OAERQETXMMXBAU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 179.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.98
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156523616) is N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN(C)C6CCC(Nc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)nc4C(F)F)c3n2)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is OAERQETXMMXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F2N11O5/c1-53-19-16-26(17-20-53)32-18-21-55-40(49-32)31(22-47-55)41(59)50-34-24-56(52-38(34)39(45)46)29-10-6-25(7-11-29)23-54(2)28-12-8-27(9-13-28)48-33-5-3-4-30-37(33)44(62)57(43(30)61)35-14-15-36(58)51-42(35)60/h3-5,18,21-22,24-29,35,39,48H,6-17,19-20,23H2,1-2H3,(H,50,59)(H,51,58,60).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 853.98 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156523616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).