benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one

C26H20F3N5O4S — CID 11613739

IUPACbenzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2c(=O)cc[nH]c2c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H14F3N5O.C6H6O3S/c1-11-18(12-2-4-14-15(8-12)24-7-6-16(14)29)26-10-27-19(11)28-17-5-3-13(9-25-17)20(21,22)23;7-10(8,9)6-4-2-1-3-5-6/h2-10H,1H3,(H,24,29)(H,25,26,27,28);1-5H,(H,7,8,9)
InChIKeyWZWBFRPTHPYHHT-UHFFFAOYSA-N
MW555.54 g/mol
LogP5.38
Rot. Bonds4

About benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one

benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one (PubChem CID 11613739) has the molecular formula C26H20F3N5O4S and a molecular weight of 555.54 g/mol. Its IUPAC name is benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Namebenzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one
PubChem CID11613739
Molecular FormulaC26H20F3N5O4S
Molecular Weight555.54 g/mol
Exact Mass555.12
IUPAC Namebenzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2c(=O)cc[nH]c2c1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H14F3N5O.C6H6O3S/c1-11-18(12-2-4-14-15(8-12)24-7-6-16(14)29)26-10-27-19(11)28-17-5-3-13(9-25-17)20(21,22)23;7-10(8,9)6-4-2-1-3-5-6/h2-10H,1H3,(H,24,29)(H,25,26,27,28);1-5H,(H,7,8,9)
InChIKeyWZWBFRPTHPYHHT-UHFFFAOYSA-N
XLogP5.38
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one?
The IUPAC name of benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one (CID 11613739) is benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one?
The canonical SMILES for benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one is Cc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2c(=O)cc[nH]c2c1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one?
The InChIKey is WZWBFRPTHPYHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O.C6H6O3S/c1-11-18(12-2-4-14-15(8-12)24-7-6-16(14)29)26-10-27-19(11)28-17-5-3-13(9-25-17)20(21,22)23;7-10(8,9)6-4-2-1-3-5-6/h2-10H,1H3,(H,24,29)(H,25,26,27,28);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one?
benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one has a molecular weight of 555.54 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 11613739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).