N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C37H42F4N10O4 — CID 176705860

About N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 176705860) has the molecular formula C37H42F4N10O4 and a molecular weight of 766.80 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 176705860
• Molecular Formula: C37H42F4N10O4
• Molecular Weight: 766.80 g/mol
• Exact Mass: 766.33
• IUPAC Name: N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: NC(=O)c1nn(C23CC(N4CCN(CC5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)(C2)C3)cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C37H42F4N10O4/c38-24-16-23(43-26-5-7-30(52)46-34(26)55)4-6-28(24)49-10-8-22(9-11-49)17-48-12-14-50(15-13-48)35-19-36(20-35,21-35)51-18-27(31(47-51)32(42)53)45-33(54)25-2-1-3-29(44-25)37(39,40)41/h1-4,6,16,18,22,26,43H,5,7-15,17,19-21H2,(H2,42,53)(H,45,54)(H,46,52,55)
• InChIKey: PIOKFZNHLWWOKS-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 170.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.80
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 176705860) is N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is NC(=O)c1nn(C23CC(N4CCN(CC5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)(C2)C3)cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is PIOKFZNHLWWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F4N10O4/c38-24-16-23(43-26-5-7-30(52)46-34(26)55)4-6-28(24)49-10-8-22(9-11-49)17-48-12-14-50(15-13-48)35-19-36(20-35,21-35)51-18-27(31(47-51)32(42)53)45-33(54)25-2-1-3-29(44-25)37(39,40)41/h1-4,6,16,18,22,26,43H,5,7-15,17,19-21H2,(H2,42,53)(H,45,54)(H,46,52,55).

What are the key properties of N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 766.80 g/mol, XLogP of 3.17, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-carbamoyl-1-[3-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 176705860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).