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

C34H31F3N4O5S — CID 159226986

IUPACethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCS(=O)(=O)O.CC[C@@H](NC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1
InChIInChI=1S/C32H25F3N4O2.C2H6O3S/c1-2-27(28-9-5-6-16-36-28)39-30(40)22-17-21-12-15-24(18-29(21)37-19-22)38-31(41)26-8-4-3-7-25(26)20-10-13-23(14-11-20)32(33,34)35;1-2-6(3,4)5/h3-19,27H,2H2,1H3,(H,38,41)(H,39,40);2H2,1H3,(H,3,4,5)/t27-;/m1./s1
InChIKeyKSKJQCFUWIKPND-HZPIKELBSA-N
MW664.71 g/mol
LogP7.34
Rot. Bonds8

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

ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (PubChem CID 159226986) has the molecular formula C34H31F3N4O5S and a molecular weight of 664.71 g/mol. Its IUPAC name is ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.

Molecular Properties

Compound Nameethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
PubChem CID159226986
Molecular FormulaC34H31F3N4O5S
Molecular Weight664.71 g/mol
Exact Mass664.20
IUPAC Nameethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCS(=O)(=O)O.CC[C@@H](NC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1
InChIInChI=1S/C32H25F3N4O2.C2H6O3S/c1-2-27(28-9-5-6-16-36-28)39-30(40)22-17-21-12-15-24(18-29(21)37-19-22)38-31(41)26-8-4-3-7-25(26)20-10-13-23(14-11-20)32(33,34)35;1-2-6(3,4)5/h3-19,27H,2H2,1H3,(H,38,41)(H,39,40);2H2,1H3,(H,3,4,5)/t27-;/m1./s1
InChIKeyKSKJQCFUWIKPND-HZPIKELBSA-N
XLogP7.34
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 57.34
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-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The IUPAC name of ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (CID 159226986) is ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.
What is the SMILES notation for ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The canonical SMILES for ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is CCS(=O)(=O)O.CC[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-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The InChIKey is KSKJQCFUWIKPND-HZPIKELBSA-N. The full InChI is InChI=1S/C32H25F3N4O2.C2H6O3S/c1-2-27(28-9-5-6-16-36-28)39-30(40)22-17-21-12-15-24(18-29(21)37-19-22)38-31(41)26-8-4-3-7-25(26)20-10-13-23(14-11-20)32(33,34)35;1-2-6(3,4)5/h3-19,27H,2H2,1H3,(H,38,41)(H,39,40);2H2,1H3,(H,3,4,5)/t27-;/m1./s1.
What are the key properties of ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide has a molecular weight of 664.71 g/mol, XLogP of 7.34, 8 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-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is sourced from PubChem (CID 159226986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).