N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide

C27H24FN7O2 — CID 135353697

About N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide

N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide (PubChem CID 135353697) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
• PubChem CID: 135353697
• Molecular Formula: C27H24FN7O2
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.20
• IUPAC Name: N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
• SMILES: CN(C)C(=O)CCNC(=O)c1ccc(-c2ccc3nnn(Cc4cccc5cccnc45)c3n2)cc1F
• InChI: InChI=1S/C27H24FN7O2/c1-34(2)24(36)12-14-30-27(37)20-9-8-18(15-21(20)28)22-10-11-23-26(31-22)35(33-32-23)16-19-6-3-5-17-7-4-13-29-25(17)19/h3-11,13,15H,12,14,16H2,1-2H3,(H,30,37)
• InChIKey: ZXYOQCXWMONWAS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?

The IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide (CID 135353697) is N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide.

What is the SMILES notation for N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?

The canonical SMILES for N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide is CN(C)C(=O)CCNC(=O)c1ccc(-c2ccc3nnn(Cc4cccc5cccnc45)c3n2)cc1F.

What is the InChIKey of N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?

The InChIKey is ZXYOQCXWMONWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-34(2)24(36)12-14-30-27(37)20-9-8-18(15-21(20)28)22-10-11-23-26(31-22)35(33-32-23)16-19-6-3-5-17-7-4-13-29-25(17)19/h3-11,13,15H,12,14,16H2,1-2H3,(H,30,37).

What are the key properties of N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?

N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide has a molecular weight of 497.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)-3-oxopropyl]-2-fluoro-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 135353697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).