N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C47H65F2N11O6 — CID 164596254

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]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]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164596254) has the molecular formula C47H65F2N11O6 and a molecular weight of 918.10 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]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]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]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164596254
• Molecular Formula: C47H65F2N11O6
• Molecular Weight: 918.10 g/mol
• Exact Mass: 917.51
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCCN(C[C@@H](C)O)c1ccn2ncc(C(=O)Nc3cn(C4CCC(CN5CCC(OC6(C)CC(Oc7cccc8c7c(C)nn8[C@@H]7CC[C@@H](O)N[C@@H]7O)C6)CC5)CC4)nc3C(F)F)c2n1
• InChI: InChI=1S/C47H65F2N11O6/c1-5-18-57(25-28(2)61)39-17-21-58-44(52-39)34(24-50-58)45(63)51-35-27-59(55-42(35)43(48)49)31-11-9-30(10-12-31)26-56-19-15-32(16-20-56)66-47(4)22-33(23-47)65-38-8-6-7-36-41(38)29(3)54-60(36)37-13-14-40(62)53-46(37)64/h6-8,17,21,24,27-28,30-33,37,40,43,46,53,61-62,64H,5,9-16,18-20,22-23,25-26H2,1-4H3,(H,51,63)/t28-,30?,31?,33?,37-,40-,46-,47?/m1/s1
• InChIKey: SLISNRULACWUBZ-YLEJSNOESA-N
• XLogP: 6.14
• TPSA: 192.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.10
LogP ≤ 5	6.14
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-[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]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]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164596254) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]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]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]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]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCN(C[C@@H](C)O)c1ccn2ncc(C(=O)Nc3cn(C4CCC(CN5CCC(OC6(C)CC(Oc7cccc8c7c(C)nn8[C@@H]7CC[C@@H](O)N[C@@H]7O)C6)CC5)CC4)nc3C(F)F)c2n1.

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]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SLISNRULACWUBZ-YLEJSNOESA-N. The full InChI is InChI=1S/C47H65F2N11O6/c1-5-18-57(25-28(2)61)39-17-21-58-44(52-39)34(24-50-58)45(63)51-35-27-59(55-42(35)43(48)49)31-11-9-30(10-12-31)26-56-19-15-32(16-20-56)66-47(4)22-33(23-47)65-38-8-6-7-36-41(38)29(3)54-60(36)37-13-14-40(62)53-46(37)64/h6-8,17,21,24,27-28,30-33,37,40,43,46,53,61-62,64H,5,9-16,18-20,22-23,25-26H2,1-4H3,(H,51,63)/t28-,30?,31?,33?,37-,40-,46-,47?/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]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]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]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 918.10 g/mol, XLogP of 6.14, 16 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-[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxy-1-methylcyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[[(2R)-2-hydroxypropyl]-propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164596254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).