5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H52F2N10O5 — CID 162470106

IUPAC5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(CC(F)(F)C5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)ncn3)c2c1
InChIInChI=1S/C44H52F2N10O5/c1-27(2)61-31-4-6-35-34(22-31)40(51-50-35)36-23-38(48-26-47-36)55-19-17-53(18-20-55)25-44(45,46)29-11-13-52(14-12-29)24-28-9-15-54(16-10-28)30-3-5-32-33(21-30)43(60)56(42(32)59)37-7-8-39(57)49-41(37)58/h3-6,21-23,26-29,37H,7-20,24-25H2,1-2H3,(H,50,51)(H,49,57,58)
InChIKeyLJTFCCJYVZYHTC-UHFFFAOYSA-N
MW838.96 g/mol
LogP4.59
Rot. Bonds11

About 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162470106) has the molecular formula C44H52F2N10O5 and a molecular weight of 838.96 g/mol. Its IUPAC name is 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162470106
Molecular FormulaC44H52F2N10O5
Molecular Weight838.96 g/mol
Exact Mass838.41
IUPAC Name5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(CC(F)(F)C5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)ncn3)c2c1
InChIInChI=1S/C44H52F2N10O5/c1-27(2)61-31-4-6-35-34(22-31)40(51-50-35)36-23-38(48-26-47-36)55-19-17-53(18-20-55)25-44(45,46)29-11-13-52(14-12-29)24-28-9-15-54(16-10-28)30-3-5-32-33(21-30)43(60)56(42(32)59)37-7-8-39(57)49-41(37)58/h3-6,21-23,26-29,37H,7-20,24-25H2,1-2H3,(H,50,51)(H,49,57,58)
InChIKeyLJTFCCJYVZYHTC-UHFFFAOYSA-N
XLogP4.59
TPSA160.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.96
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

CID 146552766
CID 146552766
CID 155166642
CID 155166642
CID 155166745
CID 155166745
CID 146552490
CID 146552490
CID 146552760
CID 146552760
CID 146552820
CID 146552820
CID 146552991
CID 146552991
CID 146552997
CID 146552997
CID 153567006
CID 153567006
CID 156867248
CID 156867248
CID 165136903
CID 165136903
CID 167479664
CID 167479664

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162470106) is 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(CC(F)(F)C5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)ncn3)c2c1.
What is the InChIKey of 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LJTFCCJYVZYHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F2N10O5/c1-27(2)61-31-4-6-35-34(22-31)40(51-50-35)36-23-38(48-26-47-36)55-19-17-53(18-20-55)25-44(45,46)29-11-13-52(14-12-29)24-28-9-15-54(16-10-28)30-3-5-32-33(21-30)43(60)56(42(32)59)37-7-8-39(57)49-41(37)58/h3-6,21-23,26-29,37H,7-20,24-25H2,1-2H3,(H,50,51)(H,49,57,58).
What are the key properties of 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 838.96 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[1,1-difluoro-2-[4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162470106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).