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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H59F2N11O6 — CID 164596378

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-morpholin-4-ylpyrazolo[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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164596378) has the molecular formula C45H59F2N11O6 and a molecular weight of 888.03 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-morpholin-4-ylpyrazolo[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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164596378
• Molecular Formula: C45H59F2N11O6
• Molecular Weight: 888.03 g/mol
• Exact Mass: 887.46
• 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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn([C@@H]2CC[C@@H](O)N[C@@H]2O)c2cccc(OC3CC(COC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)C3)c12
• InChI: InChI=1S/C45H59F2N11O6/c1-27-40-35(58(52-27)36-9-10-39(59)51-45(36)61)3-2-4-37(40)64-32-21-29(22-32)26-63-31-11-14-54(15-12-31)24-28-5-7-30(8-6-28)57-25-34(41(53-57)42(46)47)49-44(60)33-23-48-56-16-13-38(50-43(33)56)55-17-19-62-20-18-55/h2-4,13,16,23,25,28-32,36,39,42,45,51,59,61H,5-12,14-15,17-22,24,26H2,1H3,(H,49,60)/t28?,29?,30?,32?,36-,39-,45-/m1/s1
• InChIKey: ZTXPVVLZOAFVNS-BHBKNHAYSA-N
• XLogP: 5.24
• TPSA: 181.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.03
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-[[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-morpholin-4-ylpyrazolo[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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164596378) 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-morpholin-4-ylpyrazolo[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-morpholin-4-ylpyrazolo[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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn([C@@H]2CC[C@@H](O)N[C@@H]2O)c2cccc(OC3CC(COC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)C3)c12.

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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZTXPVVLZOAFVNS-BHBKNHAYSA-N. The full InChI is InChI=1S/C45H59F2N11O6/c1-27-40-35(58(52-27)36-9-10-39(59)51-45(36)61)3-2-4-37(40)64-32-21-29(22-32)26-63-31-11-14-54(15-12-31)24-28-5-7-30(8-6-28)57-25-34(41(53-57)42(46)47)49-44(60)33-23-48-56-16-13-38(50-43(33)56)55-17-19-62-20-18-55/h2-4,13,16,23,25,28-32,36,39,42,45,51,59,61H,5-12,14-15,17-22,24,26H2,1H3,(H,49,60)/t28?,29?,30?,32?,36-,39-,45-/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-morpholin-4-ylpyrazolo[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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 888.03 g/mol, XLogP of 5.24, 13 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-[[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-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164596378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).