3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile

C53H53F2N9O2 — CID 129301769

IUPAC3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile
SMILESCN1C(=O)c2cc(-c3nc(F)ccc3-c3cnn(CC4(C)CCCC4)c3F)ccc2C1C1CCCC1(C)Cn1cc(-c2cc3c(nc2-c2ccc4c(c2)C(=O)N(CCC#N)C4)CCC3)cn1
InChIInChI=1S/C53H53F2N9O2/c1-52(18-4-5-19-52)30-64-49(55)42(27-58-64)37-16-17-45(54)60-46(37)34-14-15-38-41(25-34)50(65)61(3)48(38)43-10-7-20-53(43,2)31-63-29-36(26-57-63)39-23-32-9-6-11-44(32)59-47(39)33-12-13-35-28-62(22-8-21-56)51(66)40(35)24-33/h12-17,23-27,29,43,48H,4-11,18-20,22,28,30-31H2,1-3H3
InChIKeyPJPYGUUUKVNMFA-UHFFFAOYSA-N
MW886.06 g/mol
LogP10.39
Rot. Bonds11

About 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile

3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile (PubChem CID 129301769) has the molecular formula C53H53F2N9O2 and a molecular weight of 886.06 g/mol. Its IUPAC name is 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile
PubChem CID129301769
Molecular FormulaC53H53F2N9O2
Molecular Weight886.06 g/mol
Exact Mass885.43
IUPAC Name3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile
SMILESCN1C(=O)c2cc(-c3nc(F)ccc3-c3cnn(CC4(C)CCCC4)c3F)ccc2C1C1CCCC1(C)Cn1cc(-c2cc3c(nc2-c2ccc4c(c2)C(=O)N(CCC#N)C4)CCC3)cn1
InChIInChI=1S/C53H53F2N9O2/c1-52(18-4-5-19-52)30-64-49(55)42(27-58-64)37-16-17-45(54)60-46(37)34-14-15-38-41(25-34)50(65)61(3)48(38)43-10-7-20-53(43,2)31-63-29-36(26-57-63)39-23-32-9-6-11-44(32)59-47(39)33-12-13-35-28-62(22-8-21-56)51(66)40(35)24-33/h12-17,23-27,29,43,48H,4-11,18-20,22,28,30-31H2,1-3H3
InChIKeyPJPYGUUUKVNMFA-UHFFFAOYSA-N
XLogP10.39
TPSA125.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.06
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile?
The IUPAC name of 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile (CID 129301769) is 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile is CN1C(=O)c2cc(-c3nc(F)ccc3-c3cnn(CC4(C)CCCC4)c3F)ccc2C1C1CCCC1(C)Cn1cc(-c2cc3c(nc2-c2ccc4c(c2)C(=O)N(CCC#N)C4)CCC3)cn1.
What is the InChIKey of 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile?
The InChIKey is PJPYGUUUKVNMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53F2N9O2/c1-52(18-4-5-19-52)30-64-49(55)42(27-58-64)37-16-17-45(54)60-46(37)34-14-15-38-41(25-34)50(65)61(3)48(38)43-10-7-20-53(43,2)31-63-29-36(26-57-63)39-23-32-9-6-11-44(32)59-47(39)33-12-13-35-28-62(22-8-21-56)51(66)40(35)24-33/h12-17,23-27,29,43,48H,4-11,18-20,22,28,30-31H2,1-3H3.
What are the key properties of 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile?
3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile has a molecular weight of 886.06 g/mol, XLogP of 10.39, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[1-[[2-[5-[6-fluoro-3-[5-fluoro-1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3-oxo-1H-isoindol-1-yl]-1-methylcyclopentyl]methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile is sourced from PubChem (CID 129301769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).