N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H50F3N11O6 — CID 177072602

About N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177072602) has the molecular formula C44H50F3N11O6 and a molecular weight of 885.95 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 177072602
• Molecular Formula: C44H50F3N11O6
• Molecular Weight: 885.95 g/mol
• Exact Mass: 885.39
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(C#CCO[C@@H]3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCO[C@H](CO)C8)nc67)c(C(F)F)n5)CC4)C[C@@H]3F)c21
• InChI: InChI=1S/C44H50F3N11O6/c1-54-40-27(4-2-6-30(40)38(52-54)31-11-12-37(60)51-43(31)61)5-3-18-64-35-13-15-55(23-33(35)45)21-26-7-9-28(10-8-26)58-24-34(39(53-58)41(46)47)49-44(62)32-20-48-57-16-14-36(50-42(32)57)56-17-19-63-29(22-56)25-59/h2,4,6,14,16,20,24,26,28-29,31,33,35,41,59H,7-13,15,17-19,21-23,25H2,1H3,(H,49,62)(H,51,60,61)/t26?,28?,29-,31?,33-,35+/m0/s1
• InChIKey: UTKXVWNRDCQPPS-RFURURQFSA-N
• XLogP: 3.93
• TPSA: 186.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.95
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
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,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177072602) is N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1nc(C2CCC(=O)NC2=O)c2cccc(C#CCO[C@@H]3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCO[C@H](CO)C8)nc67)c(C(F)F)n5)CC4)C[C@@H]3F)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UTKXVWNRDCQPPS-RFURURQFSA-N. The full InChI is InChI=1S/C44H50F3N11O6/c1-54-40-27(4-2-6-30(40)38(52-54)31-11-12-37(60)51-43(31)61)5-3-18-64-35-13-15-55(23-33(35)45)21-26-7-9-28(10-8-26)58-24-34(39(53-58)41(46)47)49-44(62)32-20-48-57-16-14-36(50-42(32)57)56-17-19-63-29(22-56)25-59/h2,4,6,14,16,20,24,26,28-29,31,33,35,41,59H,7-13,15,17-19,21-23,25H2,1H3,(H,49,62)(H,51,60,61)/t26?,28?,29-,31?,33-,35+/m0/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 885.95 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2S)-2-(hydroxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177072602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).