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

C44H49F2N11O5 — CID 177072693

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

N-[3-(difluoromethyl)-1-[4-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177072693) has the molecular formula C44H49F2N11O5 and a molecular weight of 854.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 177072693
• Molecular Formula: C44H49F2N11O5
• Molecular Weight: 854.97 g/mol
• Exact Mass: 854.42
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [2H]C1(OCC#Cc2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CC([2H])([2H])N(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@@H]7C[C@H]6CO7)nc45)c(C(F)F)n3)CC2)C([2H])([2H])C1
• InChI: InChI=1S/C44H49F2N11O5/c1-53-40-27(4-2-6-32(40)38(51-53)33-11-12-37(58)50-43(33)59)5-3-19-61-30-13-16-54(17-14-30)22-26-7-9-28(10-8-26)57-24-35(39(52-57)41(45)46)48-44(60)34-21-47-56-18-15-36(49-42(34)56)55-23-31-20-29(55)25-62-31/h2,4,6,15,18,21,24,26,28-31,33,41H,7-14,16-17,19-20,22-23,25H2,1H3,(H,48,60)(H,50,58,59)/t26?,28?,29-,31-,33?/m0/s1/i16D2,17D2,30D
• InChIKey: NISQMWRIZFPREM-YXZGYCKGSA-N
• XLogP: 4.76
• TPSA: 166.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.97
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177072693) is N-[3-(difluoromethyl)-1-[4-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is [2H]C1(OCC#Cc2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CC([2H])([2H])N(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@@H]7C[C@H]6CO7)nc45)c(C(F)F)n3)CC2)C([2H])([2H])C1.

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

The InChIKey is NISQMWRIZFPREM-YXZGYCKGSA-N. The full InChI is InChI=1S/C44H49F2N11O5/c1-53-40-27(4-2-6-32(40)38(51-53)33-11-12-37(58)50-43(33)59)5-3-19-61-30-13-16-54(17-14-30)22-26-7-9-28(10-8-26)57-24-35(39(52-57)41(45)46)48-44(60)34-21-47-56-18-15-36(49-42(34)56)55-23-31-20-29(55)25-62-31/h2,4,6,15,18,21,24,26,28-31,33,41H,7-14,16-17,19-20,22-23,25H2,1H3,(H,48,60)(H,50,58,59)/t26?,28?,29-,31-,33?/m0/s1/i16D2,17D2,30D.

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

N-[3-(difluoromethyl)-1-[4-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 854.97 g/mol, XLogP of 4.76, 10 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-[[2,2,4,6,6-pentadeuterio-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177072693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).