3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea

C48H51FN10O5 — CID 172652635

IUPAC3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea
SMILESN#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(N4CCN(C5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)nc1
InChIInChI=1S/C48H51FN10O5/c49-40-26-38-39(47(63)59(46(38)62)41-15-17-44(60)54-45(41)61)27-42(40)57-20-18-35(19-21-57)56-24-22-55(23-25-56)34-11-13-37(14-12-34)58(48(64)52-29-31-4-2-1-3-5-31)36-9-7-33(8-10-36)53-43-16-6-32(28-50)30-51-43/h1-6,11-14,16,26-27,30,33,35-36,41H,7-10,15,17-25,29H2,(H,51,53)(H,52,64)(H,54,60,61)
InChIKeyNWDSPIBOUKKLKG-UHFFFAOYSA-N
MW867.00 g/mol
LogP5.42
Rot. Bonds10

About 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea

3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea (PubChem CID 172652635) has the molecular formula C48H51FN10O5 and a molecular weight of 867.00 g/mol. Its IUPAC name is 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea
PubChem CID172652635
Molecular FormulaC48H51FN10O5
Molecular Weight867.00 g/mol
Exact Mass866.40
IUPAC Name3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea
SMILESN#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(N4CCN(C5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)nc1
InChIInChI=1S/C48H51FN10O5/c49-40-26-38-39(47(63)59(46(38)62)41-15-17-44(60)54-45(41)61)27-42(40)57-20-18-35(19-21-57)56-24-22-55(23-25-56)34-11-13-37(14-12-34)58(48(64)52-29-31-4-2-1-3-5-31)36-9-7-33(8-10-36)53-43-16-6-32(28-50)30-51-43/h1-6,11-14,16,26-27,30,33,35-36,41H,7-10,15,17-25,29H2,(H,51,53)(H,52,64)(H,54,60,61)
InChIKeyNWDSPIBOUKKLKG-UHFFFAOYSA-N
XLogP5.42
TPSA174.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.00
LogP ≤ 55.42
H-Bond Donors ≤ 53
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 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea?
The IUPAC name of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea (CID 172652635) is 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea?
The canonical SMILES for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea is N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(N4CCN(C5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)nc1.
What is the InChIKey of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea?
The InChIKey is NWDSPIBOUKKLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51FN10O5/c49-40-26-38-39(47(63)59(46(38)62)41-15-17-44(60)54-45(41)61)27-42(40)57-20-18-35(19-21-57)56-24-22-55(23-25-56)34-11-13-37(14-12-34)58(48(64)52-29-31-4-2-1-3-5-31)36-9-7-33(8-10-36)53-43-16-6-32(28-50)30-51-43/h1-6,11-14,16,26-27,30,33,35-36,41H,7-10,15,17-25,29H2,(H,51,53)(H,52,64)(H,54,60,61).
What are the key properties of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea?
3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea has a molecular weight of 867.00 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 172652635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).