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

C43H47ClFN11O4S — CID 178179033

IUPACN-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
SMILESO=C1CC[C@H](c2ccc(N3CCC(CN4CCN(c5cnc(-n6cc(-c7cc(Cl)cc(NS(=O)(=O)N8CCCC8)c7F)c(-c7ccncc7)n6)nc5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C43H47ClFN11O4S/c44-32-23-36(40(45)38(24-32)51-61(59,60)55-15-1-2-16-55)37-28-56(50-41(37)31-9-13-46-14-10-31)43-47-25-34(26-48-43)54-21-19-52(20-22-54)27-29-11-17-53(18-12-29)33-5-3-30(4-6-33)35-7-8-39(57)49-42(35)58/h3-6,9-10,13-14,23-26,28-29,35,51H,1-2,7-8,11-12,15-22,27H2,(H,49,57,58)/t35-/m1/s1
InChIKeyIHHRPNWMCFYHIT-PGUFJCEWSA-N
MW868.44 g/mol
LogP5.50
Rot. Bonds11

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

N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 178179033) has the molecular formula C43H47ClFN11O4S and a molecular weight of 868.44 g/mol. Its IUPAC name is N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
PubChem CID178179033
Molecular FormulaC43H47ClFN11O4S
Molecular Weight868.44 g/mol
Exact Mass867.32
IUPAC NameN-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
SMILESO=C1CC[C@H](c2ccc(N3CCC(CN4CCN(c5cnc(-n6cc(-c7cc(Cl)cc(NS(=O)(=O)N8CCCC8)c7F)c(-c7ccncc7)n6)nc5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C43H47ClFN11O4S/c44-32-23-36(40(45)38(24-32)51-61(59,60)55-15-1-2-16-55)37-28-56(50-41(37)31-9-13-46-14-10-31)43-47-25-34(26-48-43)54-21-19-52(20-22-54)27-29-11-17-53(18-12-29)33-5-3-30(4-6-33)35-7-8-39(57)49-42(35)58/h3-6,9-10,13-14,23-26,28-29,35,51H,1-2,7-8,11-12,15-22,27H2,(H,49,57,58)/t35-/m1/s1
InChIKeyIHHRPNWMCFYHIT-PGUFJCEWSA-N
XLogP5.50
TPSA161.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.44
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-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-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (CID 178179033) is N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is O=C1CC[C@H](c2ccc(N3CCC(CN4CCN(c5cnc(-n6cc(-c7cc(Cl)cc(NS(=O)(=O)N8CCCC8)c7F)c(-c7ccncc7)n6)nc5)CC4)CC3)cc2)C(=O)N1.
What is the InChIKey of N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The InChIKey is IHHRPNWMCFYHIT-PGUFJCEWSA-N. The full InChI is InChI=1S/C43H47ClFN11O4S/c44-32-23-36(40(45)38(24-32)51-61(59,60)55-15-1-2-16-55)37-28-56(50-41(37)31-9-13-46-14-10-31)43-47-25-34(26-48-43)54-21-19-52(20-22-54)27-29-11-17-53(18-12-29)33-5-3-30(4-6-33)35-7-8-39(57)49-42(35)58/h3-6,9-10,13-14,23-26,28-29,35,51H,1-2,7-8,11-12,15-22,27H2,(H,49,57,58)/t35-/m1/s1.
What are the key properties of N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
N-[5-chloro-3-[1-[5-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 868.44 g/mol, XLogP of 5.50, 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-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 178179033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).