2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide

C29H27FN6O2 — CID 59420948

IUPAC2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
SMILESCC(c1ccc2ncccc2c1)c1cnc2ncc(-c3ccc(C(=O)NC4CCC(O)CC4)c(F)c3)nn12
InChIInChI=1S/C29H27FN6O2/c1-17(18-5-11-25-19(13-18)3-2-12-31-25)27-16-33-29-32-15-26(35-36(27)29)20-4-10-23(24(30)14-20)28(38)34-21-6-8-22(37)9-7-21/h2-5,10-17,21-22,37H,6-9H2,1H3,(H,34,38)
InChIKeyPJXCVELEUHKAJM-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.66
Rot. Bonds5

About 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide

2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide (PubChem CID 59420948) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
PubChem CID59420948
Molecular FormulaC29H27FN6O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
SMILESCC(c1ccc2ncccc2c1)c1cnc2ncc(-c3ccc(C(=O)NC4CCC(O)CC4)c(F)c3)nn12
InChIInChI=1S/C29H27FN6O2/c1-17(18-5-11-25-19(13-18)3-2-12-31-25)27-16-33-29-32-15-26(35-36(27)29)20-4-10-23(24(30)14-20)28(38)34-21-6-8-22(37)9-7-21/h2-5,10-17,21-22,37H,6-9H2,1H3,(H,34,38)
InChIKeyPJXCVELEUHKAJM-UHFFFAOYSA-N
XLogP4.66
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide (CID 59420948) is 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide is CC(c1ccc2ncccc2c1)c1cnc2ncc(-c3ccc(C(=O)NC4CCC(O)CC4)c(F)c3)nn12.
What is the InChIKey of 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide?
The InChIKey is PJXCVELEUHKAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-17(18-5-11-25-19(13-18)3-2-12-31-25)27-16-33-29-32-15-26(35-36(27)29)20-4-10-23(24(30)14-20)28(38)34-21-6-8-22(37)9-7-21/h2-5,10-17,21-22,37H,6-9H2,1H3,(H,34,38).
What are the key properties of 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide?
2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide has a molecular weight of 510.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide is sourced from PubChem (CID 59420948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).