methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate

C30H26F2N4O4 — CID 146591796

IUPACmethyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3c(F)ccc(F)c3nc2NCc2ccc(OC)cc2)c1
InChIInChI=1S/C30H26F2N4O4/c1-18(22-15-20(30(37)39-3)7-12-26(22)36-14-4-13-34-36)40-27-16-23-24(31)10-11-25(32)28(23)35-29(27)33-17-19-5-8-21(38-2)9-6-19/h4-16,18H,17H2,1-3H3,(H,33,35)/t18-/m0/s1
InChIKeyAPKISAKLDJIQBT-SFHVURJKSA-N
MW544.56 g/mol
LogP6.25
Rot. Bonds9

About methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate

methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate (PubChem CID 146591796) has the molecular formula C30H26F2N4O4 and a molecular weight of 544.56 g/mol. Its IUPAC name is methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate
PubChem CID146591796
Molecular FormulaC30H26F2N4O4
Molecular Weight544.56 g/mol
Exact Mass544.19
IUPAC Namemethyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3c(F)ccc(F)c3nc2NCc2ccc(OC)cc2)c1
InChIInChI=1S/C30H26F2N4O4/c1-18(22-15-20(30(37)39-3)7-12-26(22)36-14-4-13-34-36)40-27-16-23-24(31)10-11-25(32)28(23)35-29(27)33-17-19-5-8-21(38-2)9-6-19/h4-16,18H,17H2,1-3H3,(H,33,35)/t18-/m0/s1
InChIKeyAPKISAKLDJIQBT-SFHVURJKSA-N
XLogP6.25
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate?
The IUPAC name of methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate (CID 146591796) is methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate is COC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3c(F)ccc(F)c3nc2NCc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate?
The InChIKey is APKISAKLDJIQBT-SFHVURJKSA-N. The full InChI is InChI=1S/C30H26F2N4O4/c1-18(22-15-20(30(37)39-3)7-12-26(22)36-14-4-13-34-36)40-27-16-23-24(31)10-11-25(32)28(23)35-29(27)33-17-19-5-8-21(38-2)9-6-19/h4-16,18H,17H2,1-3H3,(H,33,35)/t18-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate?
methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 544.56 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-[5,8-difluoro-2-[(4-methoxyphenyl)methylamino]quinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 146591796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).