N-[3-(difluoromethyl)-1-[4-[[4-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H63F2N11O6 — CID 164596353

About N-[3-(difluoromethyl)-1-[4-[[4-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]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-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164596353) has the molecular formula C46H63F2N11O6 and a molecular weight of 904.08 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]oxycyclobutyl]methoxy]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-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164596353
• Molecular Formula: C46H63F2N11O6
• Molecular Weight: 904.08 g/mol
• Exact Mass: 903.49
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]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(OCC6CC(Oc7cccc8c7c(C)nn8[C@@H]7CC[C@@H](O)N[C@@H]7O)C6)CC5)CC4)nc3C(F)F)c2n1
• InChI: InChI=1S/C46H63F2N11O6/c1-3-16-56(20-21-60)39-15-19-57-44(51-39)34(24-49-57)45(62)50-35-26-58(54-42(35)43(47)48)31-9-7-29(8-10-31)25-55-17-13-32(14-18-55)64-27-30-22-33(23-30)65-38-6-4-5-36-41(38)28(2)53-59(36)37-11-12-40(61)52-46(37)63/h4-6,15,19,24,26,29-33,37,40,43,46,52,60-61,63H,3,7-14,16-18,20-23,25,27H2,1-2H3,(H,50,62)/t29?,30?,31?,33?,37-,40-,46-/m1/s1
• InChIKey: LLYZRQYASXRAHH-HIIDUILPSA-N
• XLogP: 5.61
• TPSA: 192.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.08
LogP ≤ 5	5.61
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]oxycyclobutyl]methoxy]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-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164596353) is N-[3-(difluoromethyl)-1-[4-[[4-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]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-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]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-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]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(OCC6CC(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]oxycyclobutyl]methoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[2-hydroxyethyl(propyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LLYZRQYASXRAHH-HIIDUILPSA-N. The full InChI is InChI=1S/C46H63F2N11O6/c1-3-16-56(20-21-60)39-15-19-57-44(51-39)34(24-49-57)45(62)50-35-26-58(54-42(35)43(47)48)31-9-7-29(8-10-31)25-55-17-13-32(14-18-55)64-27-30-22-33(23-30)65-38-6-4-5-36-41(38)28(2)53-59(36)37-11-12-40(61)52-46(37)63/h4-6,15,19,24,26,29-33,37,40,43,46,52,60-61,63H,3,7-14,16-18,20-23,25,27H2,1-2H3,(H,50,62)/t29?,30?,31?,33?,37-,40-,46-/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]oxycyclobutyl]methoxy]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-[[3-[1-[(2R,3R,6R)-2,6-dihydroxypiperidin-3-yl]-3-methylindazol-4-yl]oxycyclobutyl]methoxy]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 904.08 g/mol, XLogP of 5.61, 17 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]oxycyclobutyl]methoxy]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 164596353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).