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 146599498

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 146599498) 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: 146599498
• 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: O=C1CCC(N2C(=O)c3cccc(NCCCOc4ccc(CNCC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)cn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C44H48F2N12O7/c45-39(46)38-32(51-41(60)30-24-50-56-15-13-34(52-40(30)56)55-16-19-64-20-17-55)25-57(54-38)28-8-5-26(6-9-28)21-47-22-27-7-12-36(49-23-27)65-18-2-14-48-31-4-1-3-29-37(31)44(63)58(43(29)62)33-10-11-35(59)53-42(33)61/h1,3-4,7,12-13,15,23-26,28,33,39,47-48H,2,5-6,8-11,14,16-22H2,(H,51,60)(H,53,59,61)
• InChIKey: IUKJJWUOLSDLDC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 219.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.94
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
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 146599498) 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 O=C1CCC(N2C(=O)c3cccc(NCCCOc4ccc(CNCC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)cn4)c3C2=O)C(=O)N1.

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 IUKJJWUOLSDLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N12O7/c45-39(46)38-32(51-41(60)30-24-50-56-15-13-34(52-40(30)56)55-16-19-64-20-17-55)25-57(54-38)28-8-5-26(6-9-28)21-47-22-27-7-12-36(49-23-27)65-18-2-14-48-31-4-1-3-29-37(31)44(63)58(43(29)62)33-10-11-35(59)53-42(33)61/h1,3-4,7,12-13,15,23-26,28,33,39,47-48H,2,5-6,8-11,14,16-22H2,(H,51,60)(H,53,59,61).

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 4.15, 16 rotatable bonds, 4 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 146599498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).