(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C21H20FN5O3 — CID 118075544

IUPAC(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2ncc(F)cn2)N1C(=O)O
InChIInChI=1S/C21H20FN5O3/c1-12-2-5-17-18(27(12)21(28)29)7-6-16(13-8-25-26(11-13)15-3-4-15)19(17)30-20-23-9-14(22)10-24-20/h6-12,15H,2-5H2,1H3,(H,28,29)/t12-/m0/s1
InChIKeySZUQGHMOKBUYBK-LBPRGKRZSA-N
MW409.42 g/mol
LogP4.43
Rot. Bonds4

About (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075544) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075544
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2ncc(F)cn2)N1C(=O)O
InChIInChI=1S/C21H20FN5O3/c1-12-2-5-17-18(27(12)21(28)29)7-6-16(13-8-25-26(11-13)15-3-4-15)19(17)30-20-23-9-14(22)10-24-20/h6-12,15H,2-5H2,1H3,(H,28,29)/t12-/m0/s1
InChIKeySZUQGHMOKBUYBK-LBPRGKRZSA-N
XLogP4.43
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075544) is (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2ncc(F)cn2)N1C(=O)O.
What is the InChIKey of (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is SZUQGHMOKBUYBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12-2-5-17-18(27(12)21(28)29)7-6-16(13-8-25-26(11-13)15-3-4-15)19(17)30-20-23-9-14(22)10-24-20/h6-12,15H,2-5H2,1H3,(H,28,29)/t12-/m0/s1.
What are the key properties of (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(5-fluoropyrimidin-2-yl)oxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).