N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H51F2N11O7 — CID 176684959

About N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176684959) has the molecular formula C44H51F2N11O7 and a molecular weight of 883.96 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176684959
• Molecular Formula: C44H51F2N11O7
• Molecular Weight: 883.96 g/mol
• Exact Mass: 883.39
• IUPAC Name: N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CN1CCC(OCC#Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)C(O)C1.O=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1cnn2ccc(N3CC4C[C@@H]3CO4)nc12
• InChI: InChI=1S/C22H25F2N7O2.C22H26N4O5/c23-20(24)19-17(11-31(28-19)13-4-2-1-3-5-13)26-22(32)16-9-25-30-7-6-18(27-21(16)30)29-10-15-8-14(29)12-33-15;1-24-11-10-18(17(27)13-24)31-12-4-6-14-5-3-7-15-20(14)25(2)22(30)26(15)16-8-9-19(28)23-21(16)29/h6-7,9,11,13-15,20H,1-5,8,10,12H2,(H,26,32);3,5,7,16-18,27H,8-13H2,1-2H3,(H,23,28,29)/t14-,15?;/m1./s1
• InChIKey: QFJSWKKJSPVNBF-FUISWZMFSA-N
• XLogP: 3.35
• TPSA: 195.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.96
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176684959) is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN1CCC(OCC#Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)C(O)C1.O=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1cnn2ccc(N3CC4C[C@@H]3CO4)nc12.

What is the InChIKey of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is QFJSWKKJSPVNBF-FUISWZMFSA-N. The full InChI is InChI=1S/C22H25F2N7O2.C22H26N4O5/c23-20(24)19-17(11-31(28-19)13-4-2-1-3-5-13)26-22(32)16-9-25-30-7-6-18(27-21(16)30)29-10-15-8-14(29)12-33-15;1-24-11-10-18(17(27)13-24)31-12-4-6-14-5-3-7-15-20(14)25(2)22(30)26(15)16-8-9-19(28)23-21(16)29/h6-7,9,11,13-15,20H,1-5,8,10,12H2,(H,26,32);3,5,7,16-18,27H,8-13H2,1-2H3,(H,23,28,29)/t14-,15?;/m1./s1.

What are the key properties of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 883.96 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[4-[3-(3-hydroxy-1-methylpiperidin-4-yl)oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176684959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).