N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide

C45H49F3N10O3S — CID 172569711

IUPACN-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide
SMILESCC1CN(c2ccc(-n3cc(-c4cc(F)cc(NS(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)c(F)c2)CCN1CC1CCN(c2ccc(C3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C45H49F3N10O3S/c1-29-26-56(21-20-55(29)27-30-12-18-54(19-13-30)41-8-4-32(25-50-41)35-6-9-42(59)51-45(35)60)34-5-7-40(38(47)24-34)58-28-37(44(52-58)31-10-14-49-15-11-31)36-22-33(46)23-39(43(36)48)53-62(61)57-16-2-3-17-57/h4-5,7-8,10-11,14-15,22-25,28-30,35,53H,2-3,6,9,12-13,16-21,26-27H2,1H3,(H,51,59,60)
InChIKeyGJEDEVOSXBAZGK-UHFFFAOYSA-N
MW867.01 g/mol
LogP6.45
Rot. Bonds11

About N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide

N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide (PubChem CID 172569711) has the molecular formula C45H49F3N10O3S and a molecular weight of 867.01 g/mol. Its IUPAC name is N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide
PubChem CID172569711
Molecular FormulaC45H49F3N10O3S
Molecular Weight867.01 g/mol
Exact Mass866.37
IUPAC NameN-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide
SMILESCC1CN(c2ccc(-n3cc(-c4cc(F)cc(NS(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)c(F)c2)CCN1CC1CCN(c2ccc(C3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C45H49F3N10O3S/c1-29-26-56(21-20-55(29)27-30-12-18-54(19-13-30)41-8-4-32(25-50-41)35-6-9-42(59)51-45(35)60)34-5-7-40(38(47)24-34)58-28-37(44(52-58)31-10-14-49-15-11-31)36-22-33(46)23-39(43(36)48)53-62(61)57-16-2-3-17-57/h4-5,7-8,10-11,14-15,22-25,28-30,35,53H,2-3,6,9,12-13,16-21,26-27H2,1H3,(H,51,59,60)
InChIKeyGJEDEVOSXBAZGK-UHFFFAOYSA-N
XLogP6.45
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.01
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide?
The IUPAC name of N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide (CID 172569711) is N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide.
What is the SMILES notation for N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide?
The canonical SMILES for N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide is CC1CN(c2ccc(-n3cc(-c4cc(F)cc(NS(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)c(F)c2)CCN1CC1CCN(c2ccc(C3CCC(=O)NC3=O)cn2)CC1.
What is the InChIKey of N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide?
The InChIKey is GJEDEVOSXBAZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N10O3S/c1-29-26-56(21-20-55(29)27-30-12-18-54(19-13-30)41-8-4-32(25-50-41)35-6-9-42(59)51-45(35)60)34-5-7-40(38(47)24-34)58-28-37(44(52-58)31-10-14-49-15-11-31)36-22-33(46)23-39(43(36)48)53-62(61)57-16-2-3-17-57/h4-5,7-8,10-11,14-15,22-25,28-30,35,53H,2-3,6,9,12-13,16-21,26-27H2,1H3,(H,51,59,60).
What are the key properties of N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide?
N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide has a molecular weight of 867.01 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-4-yl]-2,5-difluorophenyl]pyrrolidine-1-sulfinamide is sourced from PubChem (CID 172569711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).