methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate

C22H18F2N4O3 — CID 146591800

IUPACmethyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3c(F)ccc(F)c3nc2N)c1
InChIInChI=1S/C22H18F2N4O3/c1-12(31-19-11-15-16(23)5-6-17(24)20(15)27-21(19)25)14-10-13(22(29)30-2)4-7-18(14)28-9-3-8-26-28/h3-12H,1-2H3,(H2,25,27)/t12-/m0/s1
InChIKeyPBTKIVSTAKNFHU-LBPRGKRZSA-N
MW424.41 g/mol
LogP4.21
Rot. Bonds5

About methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate

methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate (PubChem CID 146591800) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
PubChem CID146591800
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Namemethyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3c(F)ccc(F)c3nc2N)c1
InChIInChI=1S/C22H18F2N4O3/c1-12(31-19-11-15-16(23)5-6-17(24)20(15)27-21(19)25)14-10-13(22(29)30-2)4-7-18(14)28-9-3-8-26-28/h3-12H,1-2H3,(H2,25,27)/t12-/m0/s1
InChIKeyPBTKIVSTAKNFHU-LBPRGKRZSA-N
XLogP4.21
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?
The IUPAC name of methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate (CID 146591800) is methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate is COC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3c(F)ccc(F)c3nc2N)c1.
What is the InChIKey of methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?
The InChIKey is PBTKIVSTAKNFHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-12(31-19-11-15-16(23)5-6-17(24)20(15)27-21(19)25)14-10-13(22(29)30-2)4-7-18(14)28-9-3-8-26-28/h3-12H,1-2H3,(H2,25,27)/t12-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?
methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 424.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 146591800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).