N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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

C41H46F2N10O5 — CID 170378902

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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 170378902) has the molecular formula C41H46F2N10O5 and a molecular weight of 796.88 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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: 170378902
• Molecular Formula: C41H46F2N10O5
• Molecular Weight: 796.88 g/mol
• Exact Mass: 796.36
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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: O=C1CCN(c2cccc(C#CCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c2)C(=O)N1
• InChI: InChI=1S/C41H46F2N10O5/c42-38(43)37-34(45-40(55)33-21-44-52-17-12-35(46-39(33)52)51-23-32-20-30(51)25-58-32)24-53(48-37)28-8-6-27(7-9-28)22-49-14-10-31(11-15-49)57-18-2-4-26-3-1-5-29(19-26)50-16-13-36(54)47-41(50)56/h1,3,5,12,17,19,21,24,27-28,30-32,38H,6-11,13-16,18,20,22-23,25H2,(H,45,55)(H,47,54,56)/t27?,28?,30-,32-/m1/s1
• InChIKey: BZKZKYFQZADXRN-VJRPRBQMSA-N
• XLogP: 4.80
• TPSA: 151.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.88
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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 170378902) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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 O=C1CCN(c2cccc(C#CCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c2)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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 BZKZKYFQZADXRN-VJRPRBQMSA-N. The full InChI is InChI=1S/C41H46F2N10O5/c42-38(43)37-34(45-40(55)33-21-44-52-17-12-35(46-39(33)52)51-23-32-20-30(51)25-58-32)24-53(48-37)28-8-6-27(7-9-28)22-49-14-10-31(11-15-49)57-18-2-4-26-3-1-5-29(19-26)50-16-13-36(54)47-41(50)56/h1,3,5,12,17,19,21,24,27-28,30-32,38H,6-11,13-16,18,20,22-23,25H2,(H,45,55)(H,47,54,56)/t27?,28?,30-,32-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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 796.88 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidin-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 170378902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).