6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline

C32H26FN5O — CID 11848389

IUPAC6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline
SMILESFc1ccc2nc(COc3ccc(-c4ccnc5ncnn45)c(C4(c5ccccc5)CCCC4)c3)ccc2c1
InChIInChI=1S/C32H26FN5O/c33-24-9-13-29-22(18-24)8-10-25(37-29)20-39-26-11-12-27(30-14-17-34-31-35-21-36-38(30)31)28(19-26)32(15-4-5-16-32)23-6-2-1-3-7-23/h1-3,6-14,17-19,21H,4-5,15-16,20H2
InChIKeyRRHUZFJJSLRKCY-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.92
Rot. Bonds6

About 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline

6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline (PubChem CID 11848389) has the molecular formula C32H26FN5O and a molecular weight of 515.59 g/mol. Its IUPAC name is 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline
PubChem CID11848389
Molecular FormulaC32H26FN5O
Molecular Weight515.59 g/mol
Exact Mass515.21
IUPAC Name6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline
SMILESFc1ccc2nc(COc3ccc(-c4ccnc5ncnn45)c(C4(c5ccccc5)CCCC4)c3)ccc2c1
InChIInChI=1S/C32H26FN5O/c33-24-9-13-29-22(18-24)8-10-25(37-29)20-39-26-11-12-27(30-14-17-34-31-35-21-36-38(30)31)28(19-26)32(15-4-5-16-32)23-6-2-1-3-7-23/h1-3,6-14,17-19,21H,4-5,15-16,20H2
InChIKeyRRHUZFJJSLRKCY-UHFFFAOYSA-N
XLogP6.92
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline?
The IUPAC name of 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline (CID 11848389) is 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline is Fc1ccc2nc(COc3ccc(-c4ccnc5ncnn45)c(C4(c5ccccc5)CCCC4)c3)ccc2c1.
What is the InChIKey of 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline?
The InChIKey is RRHUZFJJSLRKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O/c33-24-9-13-29-22(18-24)8-10-25(37-29)20-39-26-11-12-27(30-14-17-34-31-35-21-36-38(30)31)28(19-26)32(15-4-5-16-32)23-6-2-1-3-7-23/h1-3,6-14,17-19,21H,4-5,15-16,20H2.
What are the key properties of 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline?
6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline has a molecular weight of 515.59 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 11848389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).