5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H51F3N12O5 — CID 170025140

About 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170025140) has the molecular formula C45H51F3N12O5 and a molecular weight of 896.98 g/mol. Its IUPAC name is 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170025140
• Molecular Formula: C45H51F3N12O5
• Molecular Weight: 896.98 g/mol
• Exact Mass: 896.41
• IUPAC Name: 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [H]/N=C(/c1cccc(C#CCO[C@@H]2CCN(CC3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCOC(CC#N)C7)nc56)c(C(F)F)n4)CC3)C[C@@H]2F)c1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C45H51F3N12O5/c1-51-40-28(4-2-6-31(40)39(50)32-11-12-38(61)55-44(32)62)5-3-20-65-36-14-17-57(25-34(36)46)23-27-7-9-29(10-8-27)60-26-35(41(56-60)42(47)48)53-45(63)33-22-52-59-18-15-37(54-43(33)59)58-19-21-64-30(24-58)13-16-49/h2,4,6,15,18,22,26-27,29-30,32,34,36,42,50-51H,7-14,17,19-21,23-25H2,1H3,(H,53,63)(H,55,61,62)/b50-39-/t27?,29?,30?,32?,34-,36+/m0/s1
• InChIKey: IQZGNVIMZWDPNZ-WYXURSPISA-N
• XLogP: 4.91
• TPSA: 207.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.98
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170025140) is 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is [H]/N=C(/c1cccc(C#CCO[C@@H]2CCN(CC3CCC(n4cc(NC(=O)c5cnn6ccc(N7CCOC(CC#N)C7)nc56)c(C(F)F)n4)CC3)C[C@@H]2F)c1NC)C1CCC(=O)NC1=O.

What is the InChIKey of 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IQZGNVIMZWDPNZ-WYXURSPISA-N. The full InChI is InChI=1S/C45H51F3N12O5/c1-51-40-28(4-2-6-31(40)39(50)32-11-12-38(61)55-44(32)62)5-3-20-65-36-14-17-57(25-34(36)46)23-27-7-9-29(10-8-27)60-26-35(41(56-60)42(47)48)53-45(63)33-22-52-59-18-15-37(54-43(33)59)58-19-21-64-30(24-58)13-16-49/h2,4,6,15,18,22,26-27,29-30,32,34,36,42,50-51H,7-14,17,19-21,23-25H2,1H3,(H,53,63)(H,55,61,62)/b50-39-/t27?,29?,30?,32?,34-,36+/m0/s1.

What are the key properties of 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 896.98 g/mol, XLogP of 4.91, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170025140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).