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

C44H49ClFN11O4S — CID 178178824

IUPACN-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
SMILESC[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)nc2)CCN1CC1CCN(c2ccc([C@H]3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C44H49ClFN11O4S/c1-29-26-55(21-20-54(29)27-30-12-18-53(19-13-30)39-7-4-32(24-48-39)35-6-9-41(58)50-44(35)59)34-5-8-40(49-25-34)57-28-37(43(51-57)31-10-14-47-15-11-31)36-22-33(45)23-38(42(36)46)52-62(60,61)56-16-2-3-17-56/h4-5,7-8,10-11,14-15,22-25,28-30,35,52H,2-3,6,9,12-13,16-21,26-27H2,1H3,(H,50,58,59)/t29-,35-/m1/s1
InChIKeyQIDXUQURCYWULR-BVGRYSDNSA-N
MW882.47 g/mol
LogP5.88
Rot. Bonds11

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

N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 178178824) has the molecular formula C44H49ClFN11O4S and a molecular weight of 882.47 g/mol. Its IUPAC name is N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
PubChem CID178178824
Molecular FormulaC44H49ClFN11O4S
Molecular Weight882.47 g/mol
Exact Mass881.34
IUPAC NameN-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
SMILESC[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)nc2)CCN1CC1CCN(c2ccc([C@H]3CCC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C44H49ClFN11O4S/c1-29-26-55(21-20-54(29)27-30-12-18-53(19-13-30)39-7-4-32(24-48-39)35-6-9-41(58)50-44(35)59)34-5-8-40(49-25-34)57-28-37(43(51-57)31-10-14-47-15-11-31)36-22-33(45)23-38(42(36)46)52-62(60,61)56-16-2-3-17-56/h4-5,7-8,10-11,14-15,22-25,28-30,35,52H,2-3,6,9,12-13,16-21,26-27H2,1H3,(H,50,58,59)/t29-,35-/m1/s1
InChIKeyQIDXUQURCYWULR-BVGRYSDNSA-N
XLogP5.88
TPSA161.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.47
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (CID 178178824) is N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is C[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)nc2)CCN1CC1CCN(c2ccc([C@H]3CCC(=O)NC3=O)cn2)CC1.
What is the InChIKey of N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The InChIKey is QIDXUQURCYWULR-BVGRYSDNSA-N. The full InChI is InChI=1S/C44H49ClFN11O4S/c1-29-26-55(21-20-54(29)27-30-12-18-53(19-13-30)39-7-4-32(24-48-39)35-6-9-41(58)50-44(35)59)34-5-8-40(49-25-34)57-28-37(43(51-57)31-10-14-47-15-11-31)36-22-33(45)23-38(42(36)46)52-62(60,61)56-16-2-3-17-56/h4-5,7-8,10-11,14-15,22-25,28-30,35,52H,2-3,6,9,12-13,16-21,26-27H2,1H3,(H,50,58,59)/t29-,35-/m1/s1.
What are the key properties of N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 882.47 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 178178824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).