N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C42H47FN10O4S — CID 178178715

About N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 178178715) has the molecular formula C42H47FN10O4S and a molecular weight of 806.97 g/mol. Its IUPAC name is N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 178178715
• Molecular Formula: C42H47FN10O4S
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.35
• IUPAC Name: N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)nc3)nc2-c2ccncc2)c1F
• InChI: InChI=1S/C42H47FN10O4S/c1-2-24-58(56,57)49-36-5-3-4-34(40(36)43)35-28-53(48-41(35)30-12-16-44-17-13-30)32-7-10-38(46-26-32)52-22-20-50(21-23-52)27-29-14-18-51(19-15-29)37-9-6-31(25-45-37)33-8-11-39(54)47-42(33)55/h3-7,9-10,12-13,16-17,25-26,28-29,33,49H,2,8,11,14-15,18-24,27H2,1H3,(H,47,54,55)/t33-/m1/s1
• InChIKey: RDMCTIAHFLNNPI-MGBGTMOVSA-N
• XLogP: 5.24
• TPSA: 158.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 178178715) is N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)nc3)nc2-c2ccncc2)c1F.

What is the InChIKey of N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is RDMCTIAHFLNNPI-MGBGTMOVSA-N. The full InChI is InChI=1S/C42H47FN10O4S/c1-2-24-58(56,57)49-36-5-3-4-34(40(36)43)35-28-53(48-41(35)30-12-16-44-17-13-30)32-7-10-38(46-26-32)52-22-20-50(21-23-52)27-29-14-18-51(19-15-29)37-9-6-31(25-45-37)33-8-11-39(54)47-42(33)55/h3-7,9-10,12-13,16-17,25-26,28-29,33,49H,2,8,11,14-15,18-24,27H2,1H3,(H,47,54,55)/t33-/m1/s1.

What are the key properties of N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 806.97 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[6-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 178178715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).