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

C44H53F2N13O4 — CID 164596351

About N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]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]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 164596351) has the molecular formula C44H53F2N13O4 and a molecular weight of 865.99 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]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]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: 164596351
• Molecular Formula: C44H53F2N13O4
• Molecular Weight: 865.99 g/mol
• Exact Mass: 865.43
• 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]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(C4CCN(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/C44H53F2N13O4/c1-25-37-32(4-2-5-34(37)59(51-25)35-10-11-36(60)50-43(35)61)27-19-48-57(21-27)29-12-16-54(17-13-29)20-26-6-8-28(9-7-26)58-23-33(39(52-58)40(45)46)49-44(62)38-41-47-14-3-15-56(41)53-42(38)55-22-31-18-30(55)24-63-31/h2-5,14-15,19,21,23,26,28-31,35-36,40,43,50,60-61H,6-13,16-18,20,22,24H2,1H3,(H,49,62)/t26?,28?,30-,31-,35-,36-,43-/m1/s1
• InChIKey: NNIPKNNUAVNWID-XKMZMWORSA-N
• XLogP: 5.24
• TPSA: 180.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.99
LogP ≤ 5	5.24
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]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]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 164596351) is N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]pyrazol-1-yl]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]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]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(C4CCN(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]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 NNIPKNNUAVNWID-XKMZMWORSA-N. The full InChI is InChI=1S/C44H53F2N13O4/c1-25-37-32(4-2-5-34(37)59(51-25)35-10-11-36(60)50-43(35)61)27-19-48-57(21-27)29-12-16-54(17-13-29)20-26-6-8-28(9-7-26)58-23-33(39(52-58)40(45)46)49-44(62)38-41-47-14-3-15-56(41)53-42(38)55-22-31-18-30(55)24-63-31/h2-5,14-15,19,21,23,26,28-31,35-36,40,43,50,60-61H,6-13,16-18,20,22,24H2,1H3,(H,49,62)/t26?,28?,30-,31-,35-,36-,43-/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]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]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 865.99 g/mol, XLogP of 5.24, 10 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]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 164596351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).