6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile

C49H46F3N9O2 — CID 129301686

IUPAC6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
SMILESCN1Cc2ccc(-c3nc(F)c(F)cc3-c3cnn(CC4(C)CCC(C5c6ccc(-c7nc(C#N)c(F)cc7-c7cnn(CC8(C)CCCC8)c7)cc6C(=O)N5C)C4)c3)cc2C1=O
InChIInChI=1S/C49H46F3N9O2/c1-48(12-5-6-13-48)26-60-24-32(21-54-60)35-17-39(50)41(20-53)56-42(35)29-9-10-34-38(16-29)47(63)59(4)44(34)30-11-14-49(2,19-30)27-61-25-33(22-55-61)36-18-40(51)45(52)57-43(36)28-7-8-31-23-58(3)46(62)37(31)15-28/h7-10,15-18,21-22,24-25,30,44H,5-6,11-14,19,23,26-27H2,1-4H3
InChIKeyBWXLKJGZSXHXMZ-UHFFFAOYSA-N
MW849.96 g/mol
LogP9.63
Rot. Bonds9

About 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile

6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile (PubChem CID 129301686) has the molecular formula C49H46F3N9O2 and a molecular weight of 849.96 g/mol. Its IUPAC name is 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
PubChem CID129301686
Molecular FormulaC49H46F3N9O2
Molecular Weight849.96 g/mol
Exact Mass849.37
IUPAC Name6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
SMILESCN1Cc2ccc(-c3nc(F)c(F)cc3-c3cnn(CC4(C)CCC(C5c6ccc(-c7nc(C#N)c(F)cc7-c7cnn(CC8(C)CCCC8)c7)cc6C(=O)N5C)C4)c3)cc2C1=O
InChIInChI=1S/C49H46F3N9O2/c1-48(12-5-6-13-48)26-60-24-32(21-54-60)35-17-39(50)41(20-53)56-42(35)29-9-10-34-38(16-29)47(63)59(4)44(34)30-11-14-49(2,19-30)27-61-25-33(22-55-61)36-18-40(51)45(52)57-43(36)28-7-8-31-23-58(3)46(62)37(31)15-28/h7-10,15-18,21-22,24-25,30,44H,5-6,11-14,19,23,26-27H2,1-4H3
InChIKeyBWXLKJGZSXHXMZ-UHFFFAOYSA-N
XLogP9.63
TPSA125.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.96
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile (CID 129301686) is 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile is CN1Cc2ccc(-c3nc(F)c(F)cc3-c3cnn(CC4(C)CCC(C5c6ccc(-c7nc(C#N)c(F)cc7-c7cnn(CC8(C)CCCC8)c7)cc6C(=O)N5C)C4)c3)cc2C1=O.
What is the InChIKey of 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
The InChIKey is BWXLKJGZSXHXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F3N9O2/c1-48(12-5-6-13-48)26-60-24-32(21-54-60)35-17-39(50)41(20-53)56-42(35)29-9-10-34-38(16-29)47(63)59(4)44(34)30-11-14-49(2,19-30)27-61-25-33(22-55-61)36-18-40(51)45(52)57-43(36)28-7-8-31-23-58(3)46(62)37(31)15-28/h7-10,15-18,21-22,24-25,30,44H,5-6,11-14,19,23,26-27H2,1-4H3.
What are the key properties of 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile has a molecular weight of 849.96 g/mol, XLogP of 9.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[[4-[5,6-difluoro-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]-2-methyl-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 129301686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).