2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid

C28H25FN6O3 — CID 77243604

IUPAC2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F)C(=O)O
InChIInChI=1S/C28H25FN6O3/c1-28(2,3)24(26(37)38)33-25(36)20-8-7-18(13-21(20)29)23-15-32-27-31-14-19(35(27)34-23)12-16-6-9-22-17(11-16)5-4-10-30-22/h4-11,13-15,24H,12H2,1-3H3,(H,33,36)(H,37,38)
InChIKeyVDTUHQVJKVWARS-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.30
Rot. Bonds6

About 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid

2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 77243604) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID77243604
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F)C(=O)O
InChIInChI=1S/C28H25FN6O3/c1-28(2,3)24(26(37)38)33-25(36)20-8-7-18(13-21(20)29)23-15-32-27-31-14-19(35(27)34-23)12-16-6-9-22-17(11-16)5-4-10-30-22/h4-11,13-15,24H,12H2,1-3H3,(H,33,36)(H,37,38)
InChIKeyVDTUHQVJKVWARS-UHFFFAOYSA-N
XLogP4.30
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid (CID 77243604) is 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is VDTUHQVJKVWARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-28(2,3)24(26(37)38)33-25(36)20-8-7-18(13-21(20)29)23-15-32-27-31-14-19(35(27)34-23)12-16-6-9-22-17(11-16)5-4-10-30-22/h4-11,13-15,24H,12H2,1-3H3,(H,33,36)(H,37,38).
What are the key properties of 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid?
2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 512.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 77243604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).