10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide

C55H42F4N6O2 — CID 158527976

IUPAC10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCN=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21.CNC(=O)c1cc(CC2(Cc3ccnc(F)c3)c3ccccc3C(=O)c3ccccc32)cc(F)n1
InChIInChI=1S/C28H21F2N3O2.C27H21F2N3/c1-31-27(35)23-12-18(14-25(30)33-23)16-28(15-17-10-11-32-24(29)13-17)21-8-4-2-6-19(21)26(34)20-7-3-5-9-22(20)28;1-30-26-20-6-2-4-8-22(20)27(23-9-5-3-7-21(23)26,16-18-10-12-31-24(28)14-18)17-19-11-13-32-25(29)15-19/h2-14H,15-16H2,1H3,(H,31,35);2-15H,16-17H2,1H3
InChIKeyHNABDLHUFQTVLK-UHFFFAOYSA-N
MW894.97 g/mol
LogP9.74
Rot. Bonds9

About 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide

10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 158527976) has the molecular formula C55H42F4N6O2 and a molecular weight of 894.97 g/mol. Its IUPAC name is 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID158527976
Molecular FormulaC55H42F4N6O2
Molecular Weight894.97 g/mol
Exact Mass894.33
IUPAC Name10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCN=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21.CNC(=O)c1cc(CC2(Cc3ccnc(F)c3)c3ccccc3C(=O)c3ccccc32)cc(F)n1
InChIInChI=1S/C28H21F2N3O2.C27H21F2N3/c1-31-27(35)23-12-18(14-25(30)33-23)16-28(15-17-10-11-32-24(29)13-17)21-8-4-2-6-19(21)26(34)20-7-3-5-9-22(20)28;1-30-26-20-6-2-4-8-22(20)27(23-9-5-3-7-21(23)26,16-18-10-12-31-24(28)14-18)17-19-11-13-32-25(29)15-19/h2-14H,15-16H2,1H3,(H,31,35);2-15H,16-17H2,1H3
InChIKeyHNABDLHUFQTVLK-UHFFFAOYSA-N
XLogP9.74
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.97
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide (CID 158527976) is 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide is CN=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21.CNC(=O)c1cc(CC2(Cc3ccnc(F)c3)c3ccccc3C(=O)c3ccccc32)cc(F)n1.
What is the InChIKey of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is HNABDLHUFQTVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O2.C27H21F2N3/c1-31-27(35)23-12-18(14-25(30)33-23)16-28(15-17-10-11-32-24(29)13-17)21-8-4-2-6-19(21)26(34)20-7-3-5-9-22(20)28;1-30-26-20-6-2-4-8-22(20)27(23-9-5-3-7-21(23)26,16-18-10-12-31-24(28)14-18)17-19-11-13-32-25(29)15-19/h2-14H,15-16H2,1H3,(H,31,35);2-15H,16-17H2,1H3.
What are the key properties of 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide?
10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 894.97 g/mol, XLogP of 9.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-bis[(2-fluoro-4-pyridinyl)methyl]-N-methylanthracen-9-imine;6-fluoro-4-[[9-[(2-fluoro-4-pyridinyl)methyl]-10-oxoanthracen-9-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 158527976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).