4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C53H57FN14O6 — CID 171629383

IUPAC4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CN3CCC(CC(=O)N4CCC(n5cc(CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)cn5)CC4)CC3)CC2)c(F)c1
InChIInChI=1S/C53H57FN14O6/c1-32-59-42-7-6-40(35-11-16-56-45(55)26-35)60-50(42)67(32)37-5-8-43(39(54)27-37)63-21-23-65(24-22-63)48(71)31-62-17-12-33(13-18-62)25-47(70)64-19-14-36(15-20-64)66-30-34(29-58-66)28-57-41-4-2-3-38-49(41)53(74)68(52(38)73)44-9-10-46(69)61-51(44)72/h2-8,11,16,26-27,29-30,33,36,44,57H,9-10,12-15,17-25,28,31H2,1H3,(H2,55,56)(H,61,69,72)
InChIKeyMFTBFVBSMFYBRL-UHFFFAOYSA-N
MW1005.13 g/mol
LogP4.34
Rot. Bonds12

About 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171629383) has the molecular formula C53H57FN14O6 and a molecular weight of 1005.13 g/mol. Its IUPAC name is 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171629383
Molecular FormulaC53H57FN14O6
Molecular Weight1005.13 g/mol
Exact Mass1004.46
IUPAC Name4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CN3CCC(CC(=O)N4CCC(n5cc(CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)cn5)CC4)CC3)CC2)c(F)c1
InChIInChI=1S/C53H57FN14O6/c1-32-59-42-7-6-40(35-11-16-56-45(55)26-35)60-50(42)67(32)37-5-8-43(39(54)27-37)63-21-23-65(24-22-63)48(71)31-62-17-12-33(13-18-62)25-47(70)64-19-14-36(15-20-64)66-30-34(29-58-66)28-57-41-4-2-3-38-49(41)53(74)68(52(38)73)44-9-10-46(69)61-51(44)72/h2-8,11,16,26-27,29-30,33,36,44,57H,9-10,12-15,17-25,28,31H2,1H3,(H2,55,56)(H,61,69,72)
InChIKeyMFTBFVBSMFYBRL-UHFFFAOYSA-N
XLogP4.34
TPSA230.12 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.13
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171629383) is 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CN3CCC(CC(=O)N4CCC(n5cc(CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)cn5)CC4)CC3)CC2)c(F)c1.
What is the InChIKey of 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MFTBFVBSMFYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57FN14O6/c1-32-59-42-7-6-40(35-11-16-56-45(55)26-35)60-50(42)67(32)37-5-8-43(39(54)27-37)63-21-23-65(24-22-63)48(71)31-62-17-12-33(13-18-62)25-47(70)64-19-14-36(15-20-64)66-30-34(29-58-66)28-57-41-4-2-3-38-49(41)53(74)68(52(38)73)44-9-10-46(69)61-51(44)72/h2-8,11,16,26-27,29-30,33,36,44,57H,9-10,12-15,17-25,28,31H2,1H3,(H2,55,56)(H,61,69,72).
What are the key properties of 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1005.13 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-[2-[1-[2-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171629383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).