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

C45H55F2N13O4 — CID 164596406

About N-[3-(difluoromethyl)-1-[4-[[4-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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 164596406) has the molecular formula C45H55F2N13O4 and a molecular weight of 880.02 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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: 164596406
• Molecular Formula: C45H55F2N13O4
• Molecular Weight: 880.02 g/mol
• Exact Mass: 879.45
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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(-c3cnn(CC4CCN(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/C45H55F2N13O4/c1-26-38-33(4-2-5-35(38)60(52-26)36-10-11-37(61)51-44(36)62)29-19-49-56(22-29)21-28-12-16-55(17-13-28)20-27-6-8-30(9-7-27)59-24-34(40(53-59)41(46)47)50-45(63)39-42-48-14-3-15-58(42)54-43(39)57-23-32-18-31(57)25-64-32/h2-5,14-15,19,22,24,27-28,30-32,36-37,41,44,51,61-62H,6-13,16-18,20-21,23,25H2,1H3,(H,50,63)/t27?,30?,31-,32-,36-,37-,44-/m1/s1
• InChIKey: OMQDJFJJAQKGNO-KVAMMEEESA-N
• XLogP: 5.32
• TPSA: 180.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.02
LogP ≤ 5	5.32
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-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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 164596406) is N-[3-(difluoromethyl)-1-[4-[[4-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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(-c3cnn(CC4CCN(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-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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 OMQDJFJJAQKGNO-KVAMMEEESA-N. The full InChI is InChI=1S/C45H55F2N13O4/c1-26-38-33(4-2-5-35(38)60(52-26)36-10-11-37(61)51-44(36)62)29-19-49-56(22-29)21-28-12-16-55(17-13-28)20-27-6-8-30(9-7-27)59-24-34(40(53-59)41(46)47)50-45(63)39-42-48-14-3-15-58(42)54-43(39)57-23-32-18-31(57)25-64-32/h2-5,14-15,19,22,24,27-28,30-32,36-37,41,44,51,61-62H,6-13,16-18,20-21,23,25H2,1H3,(H,50,63)/t27?,30?,31-,32-,36-,37-,44-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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 880.02 g/mol, XLogP of 5.32, 11 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-[[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]methyl]piperidin-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 164596406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).