N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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

C45H51F2N11O6 — CID 170082831

About N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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 170082831) has the molecular formula C45H51F2N11O6 and a molecular weight of 879.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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: 170082831
• Molecular Formula: C45H51F2N11O6
• Molecular Weight: 879.97 g/mol
• Exact Mass: 879.40
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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: C[C@H]1CN(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)CC[C@@H]1OCC#Cc1cccc2c1n(C)c(=O)n2[C@H]1CCC(=O)NC1=O
• InChI: InChI=1S/C45H51F2N11O6/c1-26-21-54(16-14-36(26)63-18-4-6-28-5-3-7-34-40(28)53(2)45(62)58(34)35-12-13-38(59)51-44(35)61)22-27-8-10-29(11-9-27)57-24-33(39(52-57)41(46)47)49-43(60)32-20-48-56-17-15-37(50-42(32)56)55-23-31-19-30(55)25-64-31/h3,5,7,15,17,20,24,26-27,29-31,35-36,41H,8-14,16,18-19,21-23,25H2,1-2H3,(H,49,60)(H,51,59,61)/t26-,27?,29?,30+,31+,35-,36-/m0/s1
• InChIKey: QPTULBIBVWOTDU-QALVYJMYSA-N
• XLogP: 4.23
• TPSA: 175.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.97
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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 170082831) is N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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 C[C@H]1CN(CC2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)CC[C@@H]1OCC#Cc1cccc2c1n(C)c(=O)n2[C@H]1CCC(=O)NC1=O.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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 QPTULBIBVWOTDU-QALVYJMYSA-N. The full InChI is InChI=1S/C45H51F2N11O6/c1-26-21-54(16-14-36(26)63-18-4-6-28-5-3-7-34-40(28)53(2)45(62)58(34)35-12-13-38(59)51-44(35)61)22-27-8-10-29(11-9-27)57-24-33(39(52-57)41(46)47)49-43(60)32-20-48-56-17-15-37(50-42(32)56)55-23-31-19-30(55)25-64-31/h3,5,7,15,17,20,24,26-27,29-31,35-36,41H,8-14,16,18-19,21-23,25H2,1-2H3,(H,49,60)(H,51,59,61)/t26-,27?,29?,30+,31+,35-,36-/m0/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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 879.97 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[(3S,4S)-4-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-3-methylpiperidin-1-yl]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 170082831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).