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-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H51F2N11O5 — CID 156523614

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-piperidin-4-ylpyrazolo[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-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156523614) has the molecular formula C43H51F2N11O5 and a molecular weight of 839.95 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-piperidin-4-ylpyrazolo[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-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 156523614
• Molecular Formula: C43H51F2N11O5
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.40
• 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-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(C5CCNCC5)nc34)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C43H51F2N11O5/c1-53(27-11-7-26(8-12-27)48-32-4-2-3-29-36(32)43(61)56(42(29)60)34-13-14-35(57)51-41(34)59)22-24-5-9-28(10-6-24)55-23-33(37(52-55)38(44)45)50-40(58)30-21-47-54-20-17-31(49-39(30)54)25-15-18-46-19-16-25/h2-4,17,20-21,23-28,34,38,46,48H,5-16,18-19,22H2,1H3,(H,50,58)(H,51,57,59)
• InChIKey: AMVNSCNPNHHTBH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 187.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
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-piperidin-4-ylpyrazolo[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-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156523614) 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-piperidin-4-ylpyrazolo[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-piperidin-4-ylpyrazolo[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-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(C5CCNCC5)nc34)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)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-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AMVNSCNPNHHTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F2N11O5/c1-53(27-11-7-26(8-12-27)48-32-4-2-3-29-36(32)43(61)56(42(29)60)34-13-14-35(57)51-41(34)59)22-24-5-9-28(10-6-24)55-23-33(37(52-55)38(44)45)50-40(58)30-21-47-54-20-17-31(49-39(30)54)25-15-18-46-19-16-25/h2-4,17,20-21,23-28,34,38,46,48H,5-16,18-19,22H2,1H3,(H,50,58)(H,51,57,59).

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-piperidin-4-ylpyrazolo[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-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 839.95 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 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-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156523614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).