N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid

C39H36F3N5O8S2 — CID 157217641

IUPACN-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.O=C(NC(c1ccccn1)c1ccccn1)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C35H24F3N5O2.2C2H6O3S/c36-35(37,38)25-14-11-22(12-15-25)27-7-1-2-8-28(27)34(45)42-26-16-13-23-19-24(21-41-31(23)20-26)33(44)43-32(29-9-3-5-17-39-29)30-10-4-6-18-40-30;2*1-2-6(3,4)5/h1-21,32H,(H,42,45)(H,43,44);2*2H2,1H3,(H,3,4,5)
InChIKeyASPJPCOYJXGHIU-UHFFFAOYSA-N
MW823.87 g/mol
LogP7.27
Rot. Bonds9

About N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid

N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid (PubChem CID 157217641) has the molecular formula C39H36F3N5O8S2 and a molecular weight of 823.87 g/mol. Its IUPAC name is N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid.

Molecular Properties

Compound NameN-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid
PubChem CID157217641
Molecular FormulaC39H36F3N5O8S2
Molecular Weight823.87 g/mol
Exact Mass823.20
IUPAC NameN-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid
SMILESCCS(=O)(=O)O.CCS(=O)(=O)O.O=C(NC(c1ccccn1)c1ccccn1)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C35H24F3N5O2.2C2H6O3S/c36-35(37,38)25-14-11-22(12-15-25)27-7-1-2-8-28(27)34(45)42-26-16-13-23-19-24(21-41-31(23)20-26)33(44)43-32(29-9-3-5-17-39-29)30-10-4-6-18-40-30;2*1-2-6(3,4)5/h1-21,32H,(H,42,45)(H,43,44);2*2H2,1H3,(H,3,4,5)
InChIKeyASPJPCOYJXGHIU-UHFFFAOYSA-N
XLogP7.27
TPSA205.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.87
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid?
The IUPAC name of N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid (CID 157217641) is N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid.
What is the SMILES notation for N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid?
The canonical SMILES for N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid is CCS(=O)(=O)O.CCS(=O)(=O)O.O=C(NC(c1ccccn1)c1ccccn1)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid?
The InChIKey is ASPJPCOYJXGHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F3N5O2.2C2H6O3S/c36-35(37,38)25-14-11-22(12-15-25)27-7-1-2-8-28(27)34(45)42-26-16-13-23-19-24(21-41-31(23)20-26)33(44)43-32(29-9-3-5-17-39-29)30-10-4-6-18-40-30;2*1-2-6(3,4)5/h1-21,32H,(H,42,45)(H,43,44);2*2H2,1H3,(H,3,4,5).
What are the key properties of N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid?
N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid has a molecular weight of 823.87 g/mol, XLogP of 7.27, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid is sourced from PubChem (CID 157217641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).