3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C59H60FN15O5 — CID 174335176

IUPAC3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2C[C@@H]3C[C@H]2CN3CC#Cc2ccc(N3CCC(C(=O)N4CCC(n5cc(CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7O)cn5)CC4)CC3)nc2)c(F)c1
InChIInChI=1S/C59H60FN15O5/c1-35-66-48-10-9-46(39-15-20-62-51(61)26-39)67-55(48)74(35)41-8-11-49(45(60)28-41)72-34-42-27-43(72)33-71(42)21-3-4-36-7-13-52(64-29-36)69-22-16-38(17-23-69)57(78)70-24-18-40(19-25-70)73-32-37(31-65-73)30-63-47-6-2-5-44-54(47)59(80)75(58(44)79)50-12-14-53(76)68-56(50)77/h2,5-11,13,15,20,26,28-29,31-32,38,40,42-43,50,58,63,79H,12,14,16-19,21-25,27,30,33-34H2,1H3,(H2,61,62)(H,68,76,77)/t42-,43-,50?,58?/m0/s1
InChIKeyNDKSPNRHRWMCBZ-ZRGNXFNOSA-N
MW1078.23 g/mol
LogP5.36
Rot. Bonds11

About 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174335176) has the molecular formula C59H60FN15O5 and a molecular weight of 1078.23 g/mol. Its IUPAC name is 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174335176
Molecular FormulaC59H60FN15O5
Molecular Weight1078.23 g/mol
Exact Mass1077.49
IUPAC Name3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2C[C@@H]3C[C@H]2CN3CC#Cc2ccc(N3CCC(C(=O)N4CCC(n5cc(CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7O)cn5)CC4)CC3)nc2)c(F)c1
InChIInChI=1S/C59H60FN15O5/c1-35-66-48-10-9-46(39-15-20-62-51(61)26-39)67-55(48)74(35)41-8-11-49(45(60)28-41)72-34-42-27-43(72)33-71(42)21-3-4-36-7-13-52(64-29-36)69-22-16-38(17-23-69)57(78)70-24-18-40(19-25-70)73-32-37(31-65-73)30-63-47-6-2-5-44-54(47)59(80)75(58(44)79)50-12-14-53(76)68-56(50)77/h2,5-11,13,15,20,26,28-29,31-32,38,40,42-43,50,58,63,79H,12,14,16-19,21-25,27,30,33-34H2,1H3,(H2,61,62)(H,68,76,77)/t42-,43-,50?,58?/m0/s1
InChIKeyNDKSPNRHRWMCBZ-ZRGNXFNOSA-N
XLogP5.36
TPSA229.10 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.23
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174335176) is 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2C[C@@H]3C[C@H]2CN3CC#Cc2ccc(N3CCC(C(=O)N4CCC(n5cc(CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7O)cn5)CC4)CC3)nc2)c(F)c1.
What is the InChIKey of 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NDKSPNRHRWMCBZ-ZRGNXFNOSA-N. The full InChI is InChI=1S/C59H60FN15O5/c1-35-66-48-10-9-46(39-15-20-62-51(61)26-39)67-55(48)74(35)41-8-11-49(45(60)28-41)72-34-42-27-43(72)33-71(42)21-3-4-36-7-13-52(64-29-36)69-22-16-38(17-23-69)57(78)70-24-18-40(19-25-70)73-32-37(31-65-73)30-63-47-6-2-5-44-54(47)59(80)75(58(44)79)50-12-14-53(76)68-56(50)77/h2,5-11,13,15,20,26,28-29,31-32,38,40,42-43,50,58,63,79H,12,14,16-19,21-25,27,30,33-34H2,1H3,(H2,61,62)(H,68,76,77)/t42-,43-,50?,58?/m0/s1.
What are the key properties of 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1078.23 g/mol, XLogP of 5.36, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174335176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).