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

C36H44F2N4O4 — CID 164518554

IUPAC4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide
SMILESCCC1CC(Nc2c(C)c(C(N)=O)c(F)c(-c3cc4c(cc3F)C(N3CCOCC3)CC4)c2Cc2c(C)cc(C)[nH]c2=O)CCO1
InChIInChI=1S/C36H44F2N4O4/c1-5-24-16-23(8-11-46-24)41-34-21(4)31(35(39)43)33(38)32(28(34)17-25-19(2)14-20(3)40-36(25)44)27-15-22-6-7-30(26(22)18-29(27)37)42-9-12-45-13-10-42/h14-15,18,23-24,30,41H,5-13,16-17H2,1-4H3,(H2,39,43)(H,40,44)
InChIKeyUMFDCTFBOQYZRS-UHFFFAOYSA-N
MW634.77 g/mol
LogP5.62
Rot. Bonds8

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

4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide (PubChem CID 164518554) has the molecular formula C36H44F2N4O4 and a molecular weight of 634.77 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide.

Molecular Properties

Compound Name4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide
PubChem CID164518554
Molecular FormulaC36H44F2N4O4
Molecular Weight634.77 g/mol
Exact Mass634.33
IUPAC Name4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide
SMILESCCC1CC(Nc2c(C)c(C(N)=O)c(F)c(-c3cc4c(cc3F)C(N3CCOCC3)CC4)c2Cc2c(C)cc(C)[nH]c2=O)CCO1
InChIInChI=1S/C36H44F2N4O4/c1-5-24-16-23(8-11-46-24)41-34-21(4)31(35(39)43)33(38)32(28(34)17-25-19(2)14-20(3)40-36(25)44)27-15-22-6-7-30(26(22)18-29(27)37)42-9-12-45-13-10-42/h14-15,18,23-24,30,41H,5-13,16-17H2,1-4H3,(H2,39,43)(H,40,44)
InChIKeyUMFDCTFBOQYZRS-UHFFFAOYSA-N
XLogP5.62
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide?
The IUPAC name of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide (CID 164518554) is 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide.
What is the SMILES notation for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide?
The canonical SMILES for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide is CCC1CC(Nc2c(C)c(C(N)=O)c(F)c(-c3cc4c(cc3F)C(N3CCOCC3)CC4)c2Cc2c(C)cc(C)[nH]c2=O)CCO1.
What is the InChIKey of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide?
The InChIKey is UMFDCTFBOQYZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4O4/c1-5-24-16-23(8-11-46-24)41-34-21(4)31(35(39)43)33(38)32(28(34)17-25-19(2)14-20(3)40-36(25)44)27-15-22-6-7-30(26(22)18-29(27)37)42-9-12-45-13-10-42/h14-15,18,23-24,30,41H,5-13,16-17H2,1-4H3,(H2,39,43)(H,40,44).
What are the key properties of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide?
4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide has a molecular weight of 634.77 g/mol, XLogP of 5.62, 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]-5-[(2-ethyloxan-4-yl)amino]-2-fluoro-3-(6-fluoro-1-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-6-methylbenzamide is sourced from PubChem (CID 164518554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).