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

C44H48F2N12O7 — CID 146599496

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

N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146599496) has the molecular formula C44H48F2N12O7 and a molecular weight of 894.94 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146599496
• Molecular Formula: C44H48F2N12O7
• Molecular Weight: 894.94 g/mol
• Exact Mass: 894.37
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1)c1ccc(OCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc1
• InChI: InChI=1S/C44H48F2N12O7/c1-54(28-10-13-36(48-22-28)65-19-3-15-47-31-5-2-4-29-37(31)44(63)58(43(29)62)33-11-12-35(59)52-42(33)61)24-26-6-8-27(9-7-26)57-25-32(38(53-57)39(45)46)50-41(60)30-23-49-56-16-14-34(51-40(30)56)55-17-20-64-21-18-55/h2,4-5,10,13-14,16,22-23,25-27,33,39,47H,3,6-9,11-12,15,17-21,24H2,1H3,(H,50,60)(H,52,59,61)
• InChIKey: DKQJIGANKNRKKY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 210.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.94
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146599496) is N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1)c1ccc(OCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc1.

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

The InChIKey is DKQJIGANKNRKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N12O7/c1-54(28-10-13-36(48-22-28)65-19-3-15-47-31-5-2-4-29-37(31)44(63)58(43(29)62)33-11-12-35(59)52-42(33)61)24-26-6-8-27(9-7-26)57-25-32(38(53-57)39(45)46)50-41(60)30-23-49-56-16-14-34(51-40(30)56)55-17-20-64-21-18-55/h2,4-5,10,13-14,16,22-23,25-27,33,39,47H,3,6-9,11-12,15,17-21,24H2,1H3,(H,50,60)(H,52,59,61).

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

N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 894.94 g/mol, XLogP of 4.50, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146599496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).