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

C44H50FN9O4S — CID 172569740

IUPACN-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(CC5(C)CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C44H50FN9O4S/c1-3-27-59(57,58)50-38-6-4-5-36(41(38)45)37-29-54(49-42(37)31-15-19-46-20-16-31)34-10-8-33(9-11-34)52-25-23-51(24-26-52)30-44(2)17-21-53(22-18-44)39-13-7-32(28-47-39)35-12-14-40(55)48-43(35)56/h4-11,13,15-16,19-20,28-29,35,50H,3,12,14,17-18,21-27,30H2,1-2H3,(H,48,55,56)/t35-/m1/s1
InChIKeyAUGCULYZVRZPIG-PGUFJCEWSA-N
MW820.01 g/mol
LogP6.24
Rot. Bonds12

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

N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569740) has the molecular formula C44H50FN9O4S and a molecular weight of 820.01 g/mol. Its IUPAC name is N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569740
Molecular FormulaC44H50FN9O4S
Molecular Weight820.01 g/mol
Exact Mass819.37
IUPAC NameN-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(CC5(C)CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C44H50FN9O4S/c1-3-27-59(57,58)50-38-6-4-5-36(41(38)45)37-29-54(49-42(37)31-15-19-46-20-16-31)34-10-8-33(9-11-34)52-25-23-51(24-26-52)30-44(2)17-21-53(22-18-44)39-13-7-32(28-47-39)35-12-14-40(55)48-43(35)56/h4-11,13,15-16,19-20,28-29,35,50H,3,12,14,17-18,21-27,30H2,1-2H3,(H,48,55,56)/t35-/m1/s1
InChIKeyAUGCULYZVRZPIG-PGUFJCEWSA-N
XLogP6.24
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569740) is N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(CC5(C)CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)nc2-c2ccncc2)c1F.
What is the InChIKey of N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is AUGCULYZVRZPIG-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H50FN9O4S/c1-3-27-59(57,58)50-38-6-4-5-36(41(38)45)37-29-54(49-42(37)31-15-19-46-20-16-31)34-10-8-33(9-11-34)52-25-23-51(24-26-52)30-44(2)17-21-53(22-18-44)39-13-7-32(28-47-39)35-12-14-40(55)48-43(35)56/h4-11,13,15-16,19-20,28-29,35,50H,3,12,14,17-18,21-27,30H2,1-2H3,(H,48,55,56)/t35-/m1/s1.
What are the key properties of N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 820.01 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).