ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide

C33H29F3N4O5S — CID 159345041

IUPACethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCS(=O)(=O)O.C[C@@H](NC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1
InChIInChI=1S/C31H23F3N4O2.C2H6O3S/c1-19(27-8-4-5-15-35-27)37-29(39)22-16-21-11-14-24(17-28(21)36-18-22)38-30(40)26-7-3-2-6-25(26)20-9-12-23(13-10-20)31(32,33)34;1-2-6(3,4)5/h2-19H,1H3,(H,37,39)(H,38,40);2H2,1H3,(H,3,4,5)/t19-;/m1./s1
InChIKeyLGPPRELVNUXBPO-FSRHSHDFSA-N
MW650.68 g/mol
LogP6.95
Rot. Bonds7

About ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide

ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (PubChem CID 159345041) has the molecular formula C33H29F3N4O5S and a molecular weight of 650.68 g/mol. Its IUPAC name is ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.

Molecular Properties

Compound Nameethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
PubChem CID159345041
Molecular FormulaC33H29F3N4O5S
Molecular Weight650.68 g/mol
Exact Mass650.18
IUPAC Nameethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCS(=O)(=O)O.C[C@@H](NC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1
InChIInChI=1S/C31H23F3N4O2.C2H6O3S/c1-19(27-8-4-5-15-35-27)37-29(39)22-16-21-11-14-24(17-28(21)36-18-22)38-30(40)26-7-3-2-6-25(26)20-9-12-23(13-10-20)31(32,33)34;1-2-6(3,4)5/h2-19H,1H3,(H,37,39)(H,38,40);2H2,1H3,(H,3,4,5)/t19-;/m1./s1
InChIKeyLGPPRELVNUXBPO-FSRHSHDFSA-N
XLogP6.95
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The IUPAC name of ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (CID 159345041) is ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.
What is the SMILES notation for ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The canonical SMILES for ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is CCS(=O)(=O)O.C[C@@H](NC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1.
What is the InChIKey of ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The InChIKey is LGPPRELVNUXBPO-FSRHSHDFSA-N. The full InChI is InChI=1S/C31H23F3N4O2.C2H6O3S/c1-19(27-8-4-5-15-35-27)37-29(39)22-16-21-11-14-24(17-28(21)36-18-22)38-30(40)26-7-3-2-6-25(26)20-9-12-23(13-10-20)31(32,33)34;1-2-6(3,4)5/h2-19H,1H3,(H,37,39)(H,38,40);2H2,1H3,(H,3,4,5)/t19-;/m1./s1.
What are the key properties of ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide has a molecular weight of 650.68 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is sourced from PubChem (CID 159345041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).