N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C41H47F4N13O3 — CID 172587241

About N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587241) has the molecular formula C41H47F4N13O3 and a molecular weight of 845.91 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587241
• Molecular Formula: C41H47F4N13O3
• Molecular Weight: 845.91 g/mol
• Exact Mass: 845.39
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [H]/N=C1\C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCC(Nc7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)[C@@H](F)C6)CC5)nc4C(F)F)c3n2)C1
• InChI: InChI=1S/C41H47F4N13O3/c1-54-33-15-25(4-7-27(33)36(52-54)28-8-9-35(59)51-40(28)60)48-31-10-12-55(20-30(31)43)17-22-2-5-26(6-3-22)58-21-32(37(53-58)38(44)45)49-41(61)29-16-47-57-13-11-34(50-39(29)57)56-18-23(42)14-24(46)19-56/h4,7,11,13,15-16,21-23,26,28,30-31,38,46,48H,2-3,5-6,8-10,12,14,17-20H2,1H3,(H,49,61)(H,51,59,60)/b46-24+/t22?,23-,26?,28?,30+,31?/m1/s1
• InChIKey: LIQZHXKQEWASCU-MIXMPPNUSA-N
• XLogP: 5.35
• TPSA: 183.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.91
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587241) is N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is [H]/N=C1\C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCC(Nc7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)[C@@H](F)C6)CC5)nc4C(F)F)c3n2)C1.

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

The InChIKey is LIQZHXKQEWASCU-MIXMPPNUSA-N. The full InChI is InChI=1S/C41H47F4N13O3/c1-54-33-15-25(4-7-27(33)36(52-54)28-8-9-35(59)51-40(28)60)48-31-10-12-55(20-30(31)43)17-22-2-5-26(6-3-22)58-21-32(37(53-58)38(44)45)49-41(61)29-16-47-57-13-11-34(50-39(29)57)56-18-23(42)14-24(46)19-56/h4,7,11,13,15-16,21-23,26,28,30-31,38,46,48H,2-3,5-6,8-10,12,14,17-20H2,1H3,(H,49,61)(H,51,59,60)/b46-24+/t22?,23-,26?,28?,30+,31?/m1/s1.

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

N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 845.91 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[(3S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(3R)-3-fluoro-5-iminopiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).