N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H59F2N11O6 — CID 164596438

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164596438) has the molecular formula C46H59F2N11O6 and a molecular weight of 900.04 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164596438
• Molecular Formula: C46H59F2N11O6
• Molecular Weight: 900.04 g/mol
• Exact Mass: 899.46
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn([C@@H]2CC[C@@H](O)N[C@@H]2O)c2cccc(OCC3CC(OC4CCN(CC5CCC(n6cc(NC(=O)c7c(N8C[C@H]9C[C@@H]8CO9)nn8cccnc78)c(C(F)F)n6)CC5)CC4)C3)c12
• InChI: InChI=1S/C46H59F2N11O6/c1-26-39-35(59(52-26)36-10-11-38(60)51-45(36)61)4-2-5-37(39)64-24-28-18-32(19-28)65-31-12-16-55(17-13-31)21-27-6-8-29(9-7-27)58-23-34(41(53-58)42(47)48)50-46(62)40-43-49-14-3-15-57(43)54-44(40)56-22-33-20-30(56)25-63-33/h2-5,14-15,23,27-33,36,38,42,45,51,60-61H,6-13,16-22,24-25H2,1H3,(H,50,62)/t27?,28?,29?,30-,32?,33-,36-,38-,45-/m1/s1
• InChIKey: TZBHWYHPIITXBW-QLZAUIINSA-N
• XLogP: 5.38
• TPSA: 181.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164596438) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn([C@@H]2CC[C@@H](O)N[C@@H]2O)c2cccc(OCC3CC(OC4CCN(CC5CCC(n6cc(NC(=O)c7c(N8C[C@H]9C[C@@H]8CO9)nn8cccnc78)c(C(F)F)n6)CC5)CC4)C3)c12.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is TZBHWYHPIITXBW-QLZAUIINSA-N. The full InChI is InChI=1S/C46H59F2N11O6/c1-26-39-35(59(52-26)36-10-11-38(60)51-45(36)61)4-2-5-37(39)64-24-28-18-32(19-28)65-31-12-16-55(17-13-31)21-27-6-8-29(9-7-27)58-23-34(41(53-58)42(47)48)50-46(62)40-43-49-14-3-15-57(43)54-44(40)56-22-33-20-30(56)25-63-33/h2-5,14-15,23,27-33,36,38,42,45,51,60-61H,6-13,16-22,24-25H2,1H3,(H,50,62)/t27?,28?,29?,30-,32?,33-,36-,38-,45-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 900.04 g/mol, XLogP of 5.38, 13 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-[[4-[3-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164596438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).