N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H56F2N12O4 — CID 177072757

About N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177072757) has the molecular formula C45H56F2N12O4 and a molecular weight of 867.02 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(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-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 177072757
• Molecular Formula: C45H56F2N12O4
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.45
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CCC1CCN(Cc2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CC1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C45H56F2N12O4/c1-54(16-12-27-13-17-56(18-14-27)23-29-4-3-5-33-39(52-55(2)41(29)33)34-10-11-38(60)51-44(34)61)22-28-6-8-30(9-7-28)59-25-36(40(53-59)42(46)47)49-45(62)35-21-48-58-19-15-37(50-43(35)58)57-24-32-20-31(57)26-63-32/h3-5,15,19,21,25,27-28,30-32,34,42H,6-14,16-18,20,22-24,26H2,1-2H3,(H,49,62)(H,51,60,61)/t28?,30?,31-,32-,34?/m1/s1
• InChIKey: LFRIZQMQZNZSIZ-YRRFPHRDSA-N
• XLogP: 5.47
• TPSA: 160.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(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-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177072757) is N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(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-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(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-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCC1CCN(Cc2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CC1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LFRIZQMQZNZSIZ-YRRFPHRDSA-N. The full InChI is InChI=1S/C45H56F2N12O4/c1-54(16-12-27-13-17-56(18-14-27)23-29-4-3-5-33-39(52-55(2)41(29)33)34-10-11-38(60)51-44(34)61)22-28-6-8-30(9-7-28)59-25-36(40(53-59)42(46)47)49-45(62)35-21-48-58-19-15-37(50-43(35)58)57-24-32-20-31(57)26-63-32/h3-5,15,19,21,25,27-28,30-32,34,42H,6-14,16-18,20,22-24,26H2,1-2H3,(H,49,62)(H,51,60,61)/t28?,30?,31-,32-,34?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 867.02 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[2-[1-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177072757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).