3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C49H49F4N9O2 — CID 129301909

IUPAC3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2ncc(-c3nc(CF)ccc3-c3cnn(CC4(C)CCCC4C4c5ccc(-c6nc(CF)ccc6-c6cnn(CC7(C)CCCC7)c6F)cc5C(=O)N4C)c3F)cc2C1=O
InChIInChI=1S/C49H49F4N9O2/c1-48(15-5-6-16-48)26-61-44(52)37(23-55-61)32-13-10-30(20-50)57-41(32)28-9-12-34-35(18-28)47(64)60(4)43(34)39-8-7-17-49(39,2)27-62-45(53)38(24-56-62)33-14-11-31(21-51)58-42(33)29-19-36-40(54-22-29)25-59(3)46(36)63/h9-14,18-19,22-24,39,43H,5-8,15-17,20-21,25-27H2,1-4H3
InChIKeyKJWBIFSECIJUCW-UHFFFAOYSA-N
MW871.98 g/mol
LogP9.95
Rot. Bonds11

About 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129301909) has the molecular formula C49H49F4N9O2 and a molecular weight of 871.98 g/mol. Its IUPAC name is 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129301909
Molecular FormulaC49H49F4N9O2
Molecular Weight871.98 g/mol
Exact Mass871.39
IUPAC Name3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2ncc(-c3nc(CF)ccc3-c3cnn(CC4(C)CCCC4C4c5ccc(-c6nc(CF)ccc6-c6cnn(CC7(C)CCCC7)c6F)cc5C(=O)N4C)c3F)cc2C1=O
InChIInChI=1S/C49H49F4N9O2/c1-48(15-5-6-16-48)26-61-44(52)37(23-55-61)32-13-10-30(20-50)57-41(32)28-9-12-34-35(18-28)47(64)60(4)43(34)39-8-7-17-49(39,2)27-62-45(53)38(24-56-62)33-14-11-31(21-51)58-42(33)29-19-36-40(54-22-29)25-59(3)46(36)63/h9-14,18-19,22-24,39,43H,5-8,15-17,20-21,25-27H2,1-4H3
InChIKeyKJWBIFSECIJUCW-UHFFFAOYSA-N
XLogP9.95
TPSA114.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.98
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129301909) is 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CN1Cc2ncc(-c3nc(CF)ccc3-c3cnn(CC4(C)CCCC4C4c5ccc(-c6nc(CF)ccc6-c6cnn(CC7(C)CCCC7)c6F)cc5C(=O)N4C)c3F)cc2C1=O.
What is the InChIKey of 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KJWBIFSECIJUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49F4N9O2/c1-48(15-5-6-16-48)26-61-44(52)37(23-55-61)32-13-10-30(20-50)57-41(32)28-9-12-34-35(18-28)47(64)60(4)43(34)39-8-7-17-49(39,2)27-62-45(53)38(24-56-62)33-14-11-31(21-51)58-42(33)29-19-36-40(54-22-29)25-59(3)46(36)63/h9-14,18-19,22-24,39,43H,5-8,15-17,20-21,25-27H2,1-4H3.
What are the key properties of 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 871.98 g/mol, XLogP of 9.95, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-fluoro-1-[[2-[5-[6-(fluoromethyl)-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-(fluoromethyl)-2-pyridinyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129301909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).