4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide

C36H45FN4O4 — CID 164518557

About 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide

4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide (PubChem CID 164518557) has the molecular formula C36H45FN4O4 and a molecular weight of 616.78 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide
• PubChem CID: 164518557
• Molecular Formula: C36H45FN4O4
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.34
• IUPAC Name: 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide
• SMILES: CCC1CC(Nc2c(C)c(C(N)=O)cc(-c3cc(F)c4c(c3)CCC4N3CCOCC3)c2Cc2c(C)cc(C)[nH]c2=O)CCO1
• InChI: InChI=1S/C36H45FN4O4/c1-5-26-17-25(8-11-45-26)40-34-22(4)28(35(38)42)19-29(30(34)18-27-20(2)14-21(3)39-36(27)43)24-15-23-6-7-32(33(23)31(37)16-24)41-9-12-44-13-10-41/h14-16,19,25-26,32,40H,5-13,17-18H2,1-4H3,(H2,38,42)(H,39,43)
• InChIKey: PGQVZFHGKQTDII-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 109.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide?

The IUPAC name of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide (CID 164518557) is 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide.

What is the SMILES notation for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide?

The canonical SMILES for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide is CCC1CC(Nc2c(C)c(C(N)=O)cc(-c3cc(F)c4c(c3)CCC4N3CCOCC3)c2Cc2c(C)cc(C)[nH]c2=O)CCO1.

What is the InChIKey of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide?

The InChIKey is PGQVZFHGKQTDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN4O4/c1-5-26-17-25(8-11-45-26)40-34-22(4)28(35(38)42)19-29(30(34)18-27-20(2)14-21(3)39-36(27)43)24-15-23-6-7-32(33(23)31(37)16-24)41-9-12-44-13-10-41/h14-16,19,25-26,32,40H,5-13,17-18H2,1-4H3,(H2,38,42)(H,39,43).

What are the key properties of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide?

4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide has a molecular weight of 616.78 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(2-ethyloxan-4-yl)amino]-5-(7-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-2-methylbenzamide is sourced from PubChem (CID 164518557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).