methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C20H22F2N4O4 — CID 118075436

IUPACmethyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OC(F)(F)C(N)=O)c2CC[C@@H]1C
InChIInChI=1S/C20H22F2N4O4/c1-11-3-6-15-16(26(11)19(28)29-2)8-7-14(17(15)30-20(21,22)18(23)27)12-9-24-25(10-12)13-4-5-13/h7-11,13H,3-6H2,1-2H3,(H2,23,27)/t11-/m0/s1
InChIKeyBLUDKZNKVWCUKX-NSHDSACASA-N
MW420.42 g/mol
LogP3.25
Rot. Bonds5

About methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075436) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118075436
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Namemethyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OC(F)(F)C(N)=O)c2CC[C@@H]1C
InChIInChI=1S/C20H22F2N4O4/c1-11-3-6-15-16(26(11)19(28)29-2)8-7-14(17(15)30-20(21,22)18(23)27)12-9-24-25(10-12)13-4-5-13/h7-11,13H,3-6H2,1-2H3,(H2,23,27)/t11-/m0/s1
InChIKeyBLUDKZNKVWCUKX-NSHDSACASA-N
XLogP3.25
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118075436) is methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OC(F)(F)C(N)=O)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is BLUDKZNKVWCUKX-NSHDSACASA-N. The full InChI is InChI=1S/C20H22F2N4O4/c1-11-3-6-15-16(26(11)19(28)29-2)8-7-14(17(15)30-20(21,22)18(23)27)12-9-24-25(10-12)13-4-5-13/h7-11,13H,3-6H2,1-2H3,(H2,23,27)/t11-/m0/s1.
What are the key properties of methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(2-amino-1,1-difluoro-2-oxoethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).