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]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H57F2N13O4 — CID 164596266

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]-5-[2-hydroxyethyl(propyl)amino]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]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164596266) has the molecular formula C44H57F2N13O4 and a molecular weight of 870.02 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]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[2-hydroxyethyl(propyl)amino]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]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164596266
• Molecular Formula: C44H57F2N13O4
• Molecular Weight: 870.02 g/mol
• Exact Mass: 869.46
• 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]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCCN(CCO)c1ccn2ncc(C(=O)Nc3cn(C4CCC(CN5CCC(n6cc(-c7cccc8c7c(C)nn8[C@@H]7CC[C@@H](O)N[C@@H]7O)cn6)CC5)CC4)nc3C(F)F)c2n1
• InChI: InChI=1S/C44H57F2N13O4/c1-3-16-55(20-21-60)37-15-19-56-42(50-37)33(23-48-56)43(62)49-34-26-58(53-40(34)41(45)46)30-9-7-28(8-10-30)24-54-17-13-31(14-18-54)57-25-29(22-47-57)32-5-4-6-35-39(32)27(2)52-59(35)36-11-12-38(61)51-44(36)63/h4-6,15,19,22-23,25-26,28,30-31,36,38,41,44,51,60-61,63H,3,7-14,16-18,20-21,24H2,1-2H3,(H,49,62)/t28?,30?,36-,38-,44-/m1/s1
• InChIKey: QSHVJFGDZIXUOC-WDNVGWPLSA-N
• XLogP: 5.48
• TPSA: 191.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.02
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
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]-5-[2-hydroxyethyl(propyl)amino]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]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164596266) 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]-5-[2-hydroxyethyl(propyl)amino]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]-5-[2-hydroxyethyl(propyl)amino]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]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCN(CCO)c1ccn2ncc(C(=O)Nc3cn(C4CCC(CN5CCC(n6cc(-c7cccc8c7c(C)nn8[C@@H]7CC[C@@H](O)N[C@@H]7O)cn6)CC5)CC4)nc3C(F)F)c2n1.

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]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QSHVJFGDZIXUOC-WDNVGWPLSA-N. The full InChI is InChI=1S/C44H57F2N13O4/c1-3-16-55(20-21-60)37-15-19-56-42(50-37)33(23-48-56)43(62)49-34-26-58(53-40(34)41(45)46)30-9-7-28(8-10-30)24-54-17-13-31(14-18-54)57-25-29(22-47-57)32-5-4-6-35-39(32)27(2)52-59(35)36-11-12-38(61)51-44(36)63/h4-6,15,19,22-23,25-26,28,30-31,36,38,41,44,51,60-61,63H,3,7-14,16-18,20-21,24H2,1-2H3,(H,49,62)/t28?,30?,36-,38-,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]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[2-hydroxyethyl(propyl)amino]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]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 870.02 g/mol, XLogP of 5.48, 14 rotatable bonds, 5 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]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164596266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).