2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide

C29H28FN7O — CID 59420921

IUPAC2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
SMILESCN1CCCC1CCNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C29H28FN7O/c1-36-13-3-5-22(36)10-12-32-28(38)24-8-7-21(16-25(24)30)27-18-34-29-33-17-23(37(29)35-27)15-19-6-9-26-20(14-19)4-2-11-31-26/h2,4,6-9,11,14,16-18,22H,3,5,10,12-13,15H2,1H3,(H,32,38)
InChIKeyUICZJXJHWGXVNS-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.28
Rot. Bonds7

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

2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide (PubChem CID 59420921) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
PubChem CID59420921
Molecular FormulaC29H28FN7O
Molecular Weight509.59 g/mol
Exact Mass509.23
IUPAC Name2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
SMILESCN1CCCC1CCNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C29H28FN7O/c1-36-13-3-5-22(36)10-12-32-28(38)24-8-7-21(16-25(24)30)27-18-34-29-33-17-23(37(29)35-27)15-19-6-9-26-20(14-19)4-2-11-31-26/h2,4,6-9,11,14,16-18,22H,3,5,10,12-13,15H2,1H3,(H,32,38)
InChIKeyUICZJXJHWGXVNS-UHFFFAOYSA-N
XLogP4.28
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide (CID 59420921) is 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide is CN1CCCC1CCNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.
What is the InChIKey of 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide?
The InChIKey is UICZJXJHWGXVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O/c1-36-13-3-5-22(36)10-12-32-28(38)24-8-7-21(16-25(24)30)27-18-34-29-33-17-23(37(29)35-27)15-19-6-9-26-20(14-19)4-2-11-31-26/h2,4,6-9,11,14,16-18,22H,3,5,10,12-13,15H2,1H3,(H,32,38).
What are the key properties of 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide?
2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide has a molecular weight of 509.59 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide is sourced from PubChem (CID 59420921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).