4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide

C28H27FN4O — CID 123396694

IUPAC4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide
SMILESC=CN(Cc1ccc2ncccc2c1)c1nc(-c2ccc(C(=O)NCCC)c(F)c2)ccc1C
InChIInChI=1S/C28H27FN4O/c1-4-14-31-28(34)23-11-10-22(17-24(23)29)26-12-8-19(3)27(32-26)33(5-2)18-20-9-13-25-21(16-20)7-6-15-30-25/h5-13,15-17H,2,4,14,18H2,1,3H3,(H,31,34)
InChIKeyJYTBDBOKVDGWOX-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.03
Rot. Bonds8

About 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide

4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide (PubChem CID 123396694) has the molecular formula C28H27FN4O and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide.

Molecular Properties

Compound Name4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide
PubChem CID123396694
Molecular FormulaC28H27FN4O
Molecular Weight454.55 g/mol
Exact Mass454.22
IUPAC Name4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide
SMILESC=CN(Cc1ccc2ncccc2c1)c1nc(-c2ccc(C(=O)NCCC)c(F)c2)ccc1C
InChIInChI=1S/C28H27FN4O/c1-4-14-31-28(34)23-11-10-22(17-24(23)29)26-12-8-19(3)27(32-26)33(5-2)18-20-9-13-25-21(16-20)7-6-15-30-25/h5-13,15-17H,2,4,14,18H2,1,3H3,(H,31,34)
InChIKeyJYTBDBOKVDGWOX-UHFFFAOYSA-N
XLogP6.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-propyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 134566434
2-fluoro-N-propyl-4-[3-(2-quinolin-8-ylpropan-2-yl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 135353684
4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 123497239
2-fluoro-N-(2-methylpropyl)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
CID 123849268
4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 139324816
N-propyl-2-(quinolin-6-ylmethylamino)propanamide
CID 60659073
2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide
CID 166940190
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
CID 24779725
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
CID 122179445
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-6-yl]benzamide
CID 102340777
N-cyclopropyl-2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420970
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide?
The IUPAC name of 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide (CID 123396694) is 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide.
What is the SMILES notation for 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide?
The canonical SMILES for 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide is C=CN(Cc1ccc2ncccc2c1)c1nc(-c2ccc(C(=O)NCCC)c(F)c2)ccc1C.
What is the InChIKey of 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide?
The InChIKey is JYTBDBOKVDGWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O/c1-4-14-31-28(34)23-11-10-22(17-24(23)29)26-12-8-19(3)27(32-26)33(5-2)18-20-9-13-25-21(16-20)7-6-15-30-25/h5-13,15-17H,2,4,14,18H2,1,3H3,(H,31,34).
What are the key properties of 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide?
4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide has a molecular weight of 454.55 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide is sourced from PubChem (CID 123396694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).