3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile

C29H26F2N4O — CID 134168300

IUPAC3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCC[C@H](N)C1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4cc(F)cc(C#N)c4O)cc23)C1
InChIInChI=1S/C29H26F2N4O/c1-3-26(33)20-14-35(15-20)28-24-10-17(23-11-22(31)9-19(12-32)29(23)36)4-5-27(24)34-13-25(28)18-6-16(2)7-21(30)8-18/h4-11,13,20,26,36H,3,14-15,33H2,1-2H3/t26-/m0/s1
InChIKeyJCJPLTPHWLWKAS-SANMLTNESA-N
MW484.55 g/mol
LogP5.91
Rot. Bonds5

About 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile

3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile (PubChem CID 134168300) has the molecular formula C29H26F2N4O and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
PubChem CID134168300
Molecular FormulaC29H26F2N4O
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCC[C@H](N)C1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4cc(F)cc(C#N)c4O)cc23)C1
InChIInChI=1S/C29H26F2N4O/c1-3-26(33)20-14-35(15-20)28-24-10-17(23-11-22(31)9-19(12-32)29(23)36)4-5-27(24)34-13-25(28)18-6-16(2)7-21(30)8-18/h4-11,13,20,26,36H,3,14-15,33H2,1-2H3/t26-/m0/s1
InChIKeyJCJPLTPHWLWKAS-SANMLTNESA-N
XLogP5.91
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile (CID 134168300) is 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile is CC[C@H](N)C1CN(c2c(-c3cc(C)cc(F)c3)cnc3ccc(-c4cc(F)cc(C#N)c4O)cc23)C1.
What is the InChIKey of 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile?
The InChIKey is JCJPLTPHWLWKAS-SANMLTNESA-N. The full InChI is InChI=1S/C29H26F2N4O/c1-3-26(33)20-14-35(15-20)28-24-10-17(23-11-22(31)9-19(12-32)29(23)36)4-5-27(24)34-13-25(28)18-6-16(2)7-21(30)8-18/h4-11,13,20,26,36H,3,14-15,33H2,1-2H3/t26-/m0/s1.
What are the key properties of 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile?
3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile has a molecular weight of 484.55 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(1S)-1-aminopropyl]azetidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 134168300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).