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-[(2R)-2-(difluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H48F5N11O5 — CID 177072691

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-[(2R)-2-(difluoromethyl)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-[(2R)-2-(difluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177072691) has the molecular formula C44H48F5N11O5 and a molecular weight of 905.93 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-[(2R)-2-(difluoromethyl)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-[(2R)-2-(difluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 177072691
• Molecular Formula: C44H48F5N11O5
• Molecular Weight: 905.93 g/mol
• Exact Mass: 905.38
• 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-[(2R)-2-(difluoromethyl)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](C(F)F)C8)nc67)c(C(F)F)n5)CC4)C[C@@H]3F)c21
• InChI: InChI=1S/C44H48F5N11O5/c1-56-39-26(4-2-6-28(39)37(54-56)29-11-12-36(61)53-43(29)62)5-3-18-64-33-13-15-57(22-31(33)45)21-25-7-9-27(10-8-25)60-23-32(38(55-60)41(48)49)51-44(63)30-20-50-59-16-14-35(52-42(30)59)58-17-19-65-34(24-58)40(46)47/h2,4,6,14,16,20,23,25,27,29,31,33-34,40-41H,7-13,15,17-19,21-22,24H2,1H3,(H,51,63)(H,53,61,62)/t25?,27?,29?,31-,33+,34+/m0/s1
• InChIKey: FUXSUBAUNQFJJI-FIKKCQDTSA-N
• XLogP: 5.20
• TPSA: 166.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[(2R)-2-(difluoromethyl)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-[(2R)-2-(difluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177072691) 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-[(2R)-2-(difluoromethyl)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-[(2R)-2-(difluoromethyl)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-[(2R)-2-(difluoromethyl)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](C(F)F)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-[(2R)-2-(difluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FUXSUBAUNQFJJI-FIKKCQDTSA-N. The full InChI is InChI=1S/C44H48F5N11O5/c1-56-39-26(4-2-6-28(39)37(54-56)29-11-12-36(61)53-43(29)62)5-3-18-64-33-13-15-57(22-31(33)45)21-25-7-9-27(10-8-25)60-23-32(38(55-60)41(48)49)51-44(63)30-20-50-59-16-14-35(52-42(30)59)58-17-19-65-34(24-58)40(46)47/h2,4,6,14,16,20,23,25,27,29,31,33-34,40-41H,7-13,15,17-19,21-22,24H2,1H3,(H,51,63)(H,53,61,62)/t25?,27?,29?,31-,33+,34+/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-[(2R)-2-(difluoromethyl)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-[(2R)-2-(difluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 905.93 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 14 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-[(2R)-2-(difluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177072691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).