1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone

C25H23Cl2N5O2 — CID 66716625

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnn(C2CCN(C)C2)c1
InChIInChI=1S/C25H23Cl2N5O2/c1-14(33)20-11-28-23-4-3-15(16-8-21(26)25(34)22(27)9-16)7-19(23)24(20)30-17-10-29-32(12-17)18-5-6-31(2)13-18/h3-4,7-12,18,34H,5-6,13H2,1-2H3,(H,28,30)
InChIKeyOJIFGGNAOAZNHQ-UHFFFAOYSA-N
MW496.40 g/mol
LogP5.93
Rot. Bonds5

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone (PubChem CID 66716625) has the molecular formula C25H23Cl2N5O2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone
PubChem CID66716625
Molecular FormulaC25H23Cl2N5O2
Molecular Weight496.40 g/mol
Exact Mass495.12
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnn(C2CCN(C)C2)c1
InChIInChI=1S/C25H23Cl2N5O2/c1-14(33)20-11-28-23-4-3-15(16-8-21(26)25(34)22(27)9-16)7-19(23)24(20)30-17-10-29-32(12-17)18-5-6-31(2)13-18/h3-4,7-12,18,34H,5-6,13H2,1-2H3,(H,28,30)
InChIKeyOJIFGGNAOAZNHQ-UHFFFAOYSA-N
XLogP5.93
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone (CID 66716625) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnn(C2CCN(C)C2)c1.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone?
The InChIKey is OJIFGGNAOAZNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2/c1-14(33)20-11-28-23-4-3-15(16-8-21(26)25(34)22(27)9-16)7-19(23)24(20)30-17-10-29-32(12-17)18-5-6-31(2)13-18/h3-4,7-12,18,34H,5-6,13H2,1-2H3,(H,28,30).
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone has a molecular weight of 496.40 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66716625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).