5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile

C26H24FN5O2 — CID 169130464

IUPAC5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(-c2ccccc2)nc2c(F)c(-c3nn(C4CC(C)(O)C4)c(N)c3C#N)ccc12
InChIInChI=1S/C26H24FN5O2/c1-3-34-21-11-20(15-7-5-4-6-8-15)30-24-17(21)9-10-18(22(24)27)23-19(14-28)25(29)32(31-23)16-12-26(2,33)13-16/h4-11,16,33H,3,12-13,29H2,1-2H3
InChIKeyOTVGPFBCKPPPPV-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.84
Rot. Bonds5

About 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile

5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile (PubChem CID 169130464) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile
PubChem CID169130464
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile
SMILESCCOc1cc(-c2ccccc2)nc2c(F)c(-c3nn(C4CC(C)(O)C4)c(N)c3C#N)ccc12
InChIInChI=1S/C26H24FN5O2/c1-3-34-21-11-20(15-7-5-4-6-8-15)30-24-17(21)9-10-18(22(24)27)23-19(14-28)25(29)32(31-23)16-12-26(2,33)13-16/h4-11,16,33H,3,12-13,29H2,1-2H3
InChIKeyOTVGPFBCKPPPPV-UHFFFAOYSA-N
XLogP4.84
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile (CID 169130464) is 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile is CCOc1cc(-c2ccccc2)nc2c(F)c(-c3nn(C4CC(C)(O)C4)c(N)c3C#N)ccc12.
What is the InChIKey of 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile?
The InChIKey is OTVGPFBCKPPPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-3-34-21-11-20(15-7-5-4-6-8-15)30-24-17(21)9-10-18(22(24)27)23-19(14-28)25(29)32(31-23)16-12-26(2,33)13-16/h4-11,16,33H,3,12-13,29H2,1-2H3.
What are the key properties of 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile?
5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile has a molecular weight of 457.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 169130464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).