2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C40H30F2N4O5 — CID 101357332

IUPAC2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(F)c(=O)cc-2oc2c(CNc3ccccc3CN(Cc3ccccn3)Cc3ccccn3)c(O)c(F)cc12
InChIInChI=1S/C40H30F2N4O5/c41-32-17-29-36(19-35(32)47)51-39-30(37(29)27-12-2-3-13-28(27)40(49)50)18-33(42)38(48)31(39)20-45-34-14-4-1-9-24(34)21-46(22-25-10-5-7-15-43-25)23-26-11-6-8-16-44-26/h1-19,45,48H,20-23H2,(H,49,50)
InChIKeyPFFKNHMOGXKLCL-UHFFFAOYSA-N
MW684.70 g/mol
LogP7.85
Rot. Bonds11

About 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 101357332) has the molecular formula C40H30F2N4O5 and a molecular weight of 684.70 g/mol. Its IUPAC name is 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID101357332
Molecular FormulaC40H30F2N4O5
Molecular Weight684.70 g/mol
Exact Mass684.22
IUPAC Name2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(F)c(=O)cc-2oc2c(CNc3ccccc3CN(Cc3ccccn3)Cc3ccccn3)c(O)c(F)cc12
InChIInChI=1S/C40H30F2N4O5/c41-32-17-29-36(19-35(32)47)51-39-30(37(29)27-12-2-3-13-28(27)40(49)50)18-33(42)38(48)31(39)20-45-34-14-4-1-9-24(34)21-46(22-25-10-5-7-15-43-25)23-26-11-6-8-16-44-26/h1-19,45,48H,20-23H2,(H,49,50)
InChIKeyPFFKNHMOGXKLCL-UHFFFAOYSA-N
XLogP7.85
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 101357332) is 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(F)c(=O)cc-2oc2c(CNc3ccccc3CN(Cc3ccccn3)Cc3ccccn3)c(O)c(F)cc12.
What is the InChIKey of 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is PFFKNHMOGXKLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2N4O5/c41-32-17-29-36(19-35(32)47)51-39-30(37(29)27-12-2-3-13-28(27)40(49)50)18-33(42)38(48)31(39)20-45-34-14-4-1-9-24(34)21-46(22-25-10-5-7-15-43-25)23-26-11-6-8-16-44-26/h1-19,45,48H,20-23H2,(H,49,50).
What are the key properties of 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 684.70 g/mol, XLogP of 7.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 101357332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).