N-[3-(difluoromethyl)-1-[4-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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

C43H56F2N12O4 — CID 164596268

About N-[3-(difluoromethyl)-1-[4-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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 164596268) has the molecular formula C43H56F2N12O4 and a molecular weight of 843.00 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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: 164596268
• Molecular Formula: C43H56F2N12O4
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.45
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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)c2ccc(CN3CCC(CNCC4CCC(n5cc(NC(=O)c6c(N7C[C@H]8C[C@@H]7CO8)nn7cccnc67)c(C(F)F)n5)CC4)CC3)cc12
• InChI: InChI=1S/C43H56F2N12O4/c1-25-32-17-28(5-8-34(32)57(50-25)35-9-10-36(58)49-42(35)59)21-53-15-11-27(12-16-53)20-46-19-26-3-6-29(7-4-26)56-23-33(38(51-56)39(44)45)48-43(60)37-40-47-13-2-14-55(40)52-41(37)54-22-31-18-30(54)24-61-31/h2,5,8,13-14,17,23,26-27,29-31,35-36,39,42,46,49,58-59H,3-4,6-7,9-12,15-16,18-22,24H2,1H3,(H,48,60)/t26?,29?,30-,31-,35-,36-,42-/m1/s1
• InChIKey: APXXSWFDHGPUDR-DNAODRSLSA-N
• XLogP: 4.55
• TPSA: 175.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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 164596268) is N-[3-(difluoromethyl)-1-[4-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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)c2ccc(CN3CCC(CNCC4CCC(n5cc(NC(=O)c6c(N7C[C@H]8C[C@@H]7CO8)nn7cccnc67)c(C(F)F)n5)CC4)CC3)cc12.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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 APXXSWFDHGPUDR-DNAODRSLSA-N. The full InChI is InChI=1S/C43H56F2N12O4/c1-25-32-17-28(5-8-34(32)57(50-25)35-9-10-36(58)49-42(35)59)21-53-15-11-27(12-16-53)20-46-19-26-3-6-29(7-4-26)56-23-33(38(51-56)39(44)45)48-43(60)37-40-47-13-2-14-55(40)52-41(37)54-22-31-18-30(54)24-61-31/h2,5,8,13-14,17,23,26-27,29-31,35-36,39,42,46,49,58-59H,3-4,6-7,9-12,15-16,18-22,24H2,1H3,(H,48,60)/t26?,29?,30-,31-,35-,36-,42-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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 843.00 g/mol, XLogP of 4.55, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[[1-[[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-5-yl]methyl]piperidin-4-yl]methylamino]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 164596268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).