2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one

C57H55FN8O2 — CID 137389991

IUPAC2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one
SMILESCC1=NC(=C(C=C1)C2=CN(N=C2)CC34CCC(CC3)C(C4)C5=C6CN(C(=O)C6=CC(=C5)C7=C(C=CC(=N7)C)C8=CN(N=C8)CC9=CC=CC=C9F)C1CC1)C1=CC2=C(CN(C2=O)CC2CC2)C=C1
InChIInChI=1S/C57H55FN8O2/c1-34-7-15-45(53(61-34)38-11-12-39-28-63(27-36-9-10-36)55(67)47(39)21-38)43-26-60-65(31-43)33-57-19-17-37(18-20-57)50(24-57)48-22-41(23-49-51(48)32-66(56(49)68)44-13-14-44)54-46(16-8-35(2)62-54)42-25-59-64(30-42)29-40-5-3-4-6-52(40)58/h3-8,11-12,15-16,21-23,25-26,30-31,36-37,44,50H,9-10,13-14,17-20,24,27-29,32-33H2,1-2H3
InChIKeyLAMZVXFFLORRSR-UHFFFAOYSA-N
MW903.10 g/mol
LogP8.60
Rot. Bonds12

About 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one

2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 137389991) has the molecular formula C57H55FN8O2 and a molecular weight of 903.10 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one
PubChem CID137389991
Molecular FormulaC57H55FN8O2
Molecular Weight903.10 g/mol
Exact Mass902.44
IUPAC Name2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one
SMILESCC1=NC(=C(C=C1)C2=CN(N=C2)CC34CCC(CC3)C(C4)C5=C6CN(C(=O)C6=CC(=C5)C7=C(C=CC(=N7)C)C8=CN(N=C8)CC9=CC=CC=C9F)C1CC1)C1=CC2=C(CN(C2=O)CC2CC2)C=C1
InChIInChI=1S/C57H55FN8O2/c1-34-7-15-45(53(61-34)38-11-12-39-28-63(27-36-9-10-36)55(67)47(39)21-38)43-26-60-65(31-43)33-57-19-17-37(18-20-57)50(24-57)48-22-41(23-49-51(48)32-66(56(49)68)44-13-14-44)54-46(16-8-35(2)62-54)42-25-59-64(30-42)29-40-5-3-4-6-52(40)58/h3-8,11-12,15-16,21-23,25-26,30-31,36-37,44,50H,9-10,13-14,17-20,24,27-29,32-33H2,1-2H3
InChIKeyLAMZVXFFLORRSR-UHFFFAOYSA-N
XLogP8.60
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms68
Complexity1820

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.10
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one (CID 137389991) is 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one is CC1=NC(=C(C=C1)C2=CN(N=C2)CC34CCC(CC3)C(C4)C5=C6CN(C(=O)C6=CC(=C5)C7=C(C=CC(=N7)C)C8=CN(N=C8)CC9=CC=CC=C9F)C1CC1)C1=CC2=C(CN(C2=O)CC2CC2)C=C1.
What is the InChIKey of 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is LAMZVXFFLORRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55FN8O2/c1-34-7-15-45(53(61-34)38-11-12-39-28-63(27-36-9-10-36)55(67)47(39)21-38)43-26-60-65(31-43)33-57-19-17-37(18-20-57)50(24-57)48-22-41(23-49-51(48)32-66(56(49)68)44-13-14-44)54-46(16-8-35(2)62-54)42-25-59-64(30-42)29-40-5-3-4-6-52(40)58/h3-8,11-12,15-16,21-23,25-26,30-31,36-37,44,50H,9-10,13-14,17-20,24,27-29,32-33H2,1-2H3.
What are the key properties of 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one?
2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 903.10 g/mol, XLogP of 8.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-[[4-[2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]-2-bicyclo[2.2.2]octanyl]-6-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 137389991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).