1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate

C22H23FN5O4S- — CID 118306169

IUPAC1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)S(=O)[O-])c3)c(Oc3ncc(F)cn3)c2CC[C@@H]1C
InChIInChI=1S/C22H24FN5O4S/c1-13-4-5-19-20(28(13)15(3)29)7-6-18(21(19)32-22-24-9-17(23)10-25-22)16-8-26-27(12-16)11-14(2)33(30)31/h6-10,12-14H,4-5,11H2,1-3H3,(H,30,31)/p-1/t13-,14?/m0/s1
InChIKeyWVSYJLSSTMXGDU-LSLKUGRBSA-M
MW472.52 g/mol
LogP3.23
Rot. Bonds6

About 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate

1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate (PubChem CID 118306169) has the molecular formula C22H23FN5O4S- and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate.

Molecular Properties

Compound Name1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate
PubChem CID118306169
Molecular FormulaC22H23FN5O4S-
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)S(=O)[O-])c3)c(Oc3ncc(F)cn3)c2CC[C@@H]1C
InChIInChI=1S/C22H24FN5O4S/c1-13-4-5-19-20(28(13)15(3)29)7-6-18(21(19)32-22-24-9-17(23)10-25-22)16-8-26-27(12-16)11-14(2)33(30)31/h6-10,12-14H,4-5,11H2,1-3H3,(H,30,31)/p-1/t13-,14?/m0/s1
InChIKeyWVSYJLSSTMXGDU-LSLKUGRBSA-M
XLogP3.23
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate?
The IUPAC name of 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate (CID 118306169) is 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate.
What is the SMILES notation for 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate?
The canonical SMILES for 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate is CC(=O)N1c2ccc(-c3cnn(CC(C)S(=O)[O-])c3)c(Oc3ncc(F)cn3)c2CC[C@@H]1C.
What is the InChIKey of 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate?
The InChIKey is WVSYJLSSTMXGDU-LSLKUGRBSA-M. The full InChI is InChI=1S/C22H24FN5O4S/c1-13-4-5-19-20(28(13)15(3)29)7-6-18(21(19)32-22-24-9-17(23)10-25-22)16-8-26-27(12-16)11-14(2)33(30)31/h6-10,12-14H,4-5,11H2,1-3H3,(H,30,31)/p-1/t13-,14?/m0/s1.
What are the key properties of 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate?
1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate has a molecular weight of 472.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-1-acetyl-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]propane-2-sulfinate is sourced from PubChem (CID 118306169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).